diff --git a/.github/workflows/PyPi-publish.yml b/.github/workflows/PyPi-publish.yml
new file mode 100644
index 0000000..db52a28
--- /dev/null
+++ b/.github/workflows/PyPi-publish.yml
@@ -0,0 +1,84 @@
+# This workflow will upload a Python Package to PyPI when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package to PyPI and TestPyPI
+
+on: push
+
+jobs:
+ release-build:
+ name: Build distribution
+ runs-on: ubuntu-latest
+
+ steps:
+ - name: Check out repository
+ uses: actions/checkout@v4
+ - name: Set up Python
+ uses: actions/setup-python@v5
+ with:
+ python-version: ["3.12"]
+ - name: Install pypa build dependencies
+ run: |
+ python -m pip install --upgrade pip
+ python -m pip install build
+ - name: Build package (binary wheel and a source tarball)
+ run: python -m build
+ - name: Store the distribution package
+ uses: actions/upload-artifact@v4
+ with:
+ name: release-dists
+ path: dist/
+
+ publish-to-pypi:
+ name: Publish package to PyPI
+ if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/') # only publish to PyPI on tag pushes
+ runs-on: ubuntu-latest
+ needs:
+ - release-build
+ permissions:
+ id-token: write # IMPORTANT: this permission is mandatory for trusted publishing
+ # Dedicated environments with protections for publishing are strongly recommended.
+ # For more information, see: https://docs.github.com/en/actions/deployment/targeting-different-environments/using-environments-for-deployment#deployment-protection-rules
+ environment:
+ name: pypi
+ url: https://pypi.org/p/mobilitypy
+
+ steps:
+ - name: Retrieve release distribution
+ uses: actions/download-artifact@v4
+ with:
+ name: release-dists
+ path: dist/
+ - name: Publish release distribution to PyPI
+ uses: pypa/gh-action-pypi-publish@release/v1
+ with:
+ packages-dir: dist/
+
+ publish-to-testpypi:
+ name: Publish package to TestPyPI
+ needs:
+ - release-build
+ runs-on: ubuntu-latest
+
+ environment:
+ name: testpypi
+ url: https://test.pypi.org/p/mobilitypy
+
+ permissions:
+ id-token: write # IMPORTANT: mandatory for trusted publishing
+
+ steps:
+ - name: Download all the dists
+ uses: actions/download-artifact@v6
+ with:
+ name: release-dists
+ path: dist/
+ - name: Publish distribution to TestPyPI
+ uses: pypa/gh-action-pypi-publish@release/v1
+ with:
+ repository-url: https://test.pypi.org/legacy/
diff --git a/README.md b/README.md
index e16fe12..9865f30 100644
--- a/README.md
+++ b/README.md
@@ -115,7 +115,6 @@ __Bibliography file:__ Here is the [bibliography file](https://github.com/Semico
## Version release
-__Latest release: v1.0.1__
Chekout out [version release history here](https://github.com/SemiconductorTransport/mobilitypy/wiki/Brief-release-history) for the full list of updates and upgrades.
diff --git a/mobilitypy/__init__.py b/mobilitypy/__init__.py
index a22e251..d86367b 100644
--- a/mobilitypy/__init__.py
+++ b/mobilitypy/__init__.py
@@ -1,7 +1,6 @@
-__version__ = "1.0.1"
-
-from .mobility import AlloyParams, Mobility2DCarrier, Plottings
+from .mobility import AlloyParams, Mobility2DCarrier, Mobility3DCarrier, Plottings
from .utilities._quasi3d_plot_fns import PlotQuasi3DFuns
## ==============================================================================
-__all__ = ['AlloyParams', 'Mobility2DCarrier', 'Plottings', 'PlotQuasi3DFuns']
+__all__ = ['AlloyParams', 'Mobility2DCarrier', 'Mobility3DCarrier',
+ 'Plottings', 'PlotQuasi3DFuns']
diff --git a/mobilitypy/mobility.py b/mobilitypy/mobility.py
index f632618..458ac2e 100755
--- a/mobilitypy/mobility.py
+++ b/mobilitypy/mobility.py
@@ -1,4 +1,4 @@
-from .src import _Mobility2DCarrier, _AlloyParams
+from .src import _AlloyParams, _MobilityCarrier, _Mobility2DCarrier, _Mobility3DCarrier
from .utilities import _plot_mobilities
import numpy as np
@@ -46,7 +46,7 @@ def get_alloy_params(self, system='ternary', compositions=None, binaries=['AlN',
_AlloyParams.__init__(self, compositions=compositions, binaries=binaries, alloy=alloy)
return self._get_alloy_params(system=system)
-class Mobility2DCarrier(_Mobility2DCarrier):
+class Mobility2DCarrier(_MobilityCarrier, _Mobility2DCarrier):
"""
The functions in this class calculates the mobility of 2D carrier gas.
The mobility models are implemented based on the following references.
@@ -61,7 +61,9 @@ class Mobility2DCarrier(_Mobility2DCarrier):
heterostructures with varied Al content. Sci. China Ser. F-Inf. Sci. 51, 780–789 (2008).
https://doi.org/10.1007/s11432-008-0056-7
- Ref-3: Mondal et. al., TBA
+ Ref-3: Mondal et. al., Interplay of carrier density and mobility in Al-rich (Al,Ga)N-channel HEMTs:
+ Impact on high-power device performance potential. APL Electronic Devices 1, 026117 (2025)
+ https://doi.org/10.1063/5.0277051
"""
def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
system='ternary', psedomorphic_strain=False, substrate=None,
@@ -89,7 +91,7 @@ def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
psedomorphic_strain : bool, optional
Whether to consider pseudomorphic strain.
The default is False.
- substrate : string or float (in Angstrom), optional
+ substrate : string or float, optional (unit: Angstrom)
The substrate name (if string, warning: the name should be in the database)
or the substrate in-plane lattice parameter (if float, Angstrom unit).
The default is None. Error will be raised if substrate=None and
@@ -102,9 +104,9 @@ def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
for zincblende use 'ZB' or 'zb'.
for diamond use 'DM' or 'dm'.
The default is 'WZ'.
- eps_n_2d : float, optional
+ eps_n_2d : float, optional (unit: nm^-2)
Carrier density below eps_n_2d will be considered as zero.
- The default is 1e-10.
+ The default is 1e-10 nm^-2 == 1e4 cm^-2.
print_log : string, optional => ['high','medium','low', None]
Determines the level of log to be printed. The default is None.
@@ -115,10 +117,11 @@ def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
"""
if (psedomorphic_strain == True) and (substrate is None):
raise ValueError('substrate tag can not be None when psedomorphic_strain=True.')
- _Mobility2DCarrier.__init__(self, compositions=compositions, binaries=binaries,
- alloy=alloy, system=system, psedomorphic_strain=psedomorphic_strain,
- substrate=substrate,alloy_type=alloy_type,
- print_log=print_log, eps_n_2d=eps_n_2d)
+ _MobilityCarrier.__init__(self, compositions=compositions, binaries=binaries,
+ alloy=alloy, system=system, psedomorphic_strain=psedomorphic_strain,
+ substrate=substrate,alloy_type=alloy_type,
+ print_log=print_log, eps_n=eps_n_2d)
+ _Mobility2DCarrier.__init__(self)
def calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1, n_dis=1, f_dis=0.1,
T=300, alloy_disordered_effect:bool=False,
@@ -146,7 +149,9 @@ def calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1, n_di
heterostructures with varied Al content. Sci. China Ser. F-Inf. Sci. 51, 780–789 (2008).
https://doi.org/10.1007/s11432-008-0056-7
- Ref-3: Mondal et. al., TBA
+ Ref-3: Mondal et. al., Interplay of carrier density and mobility in Al-rich (Al,Ga)N-channel HEMTs:
+ Impact on high-power device performance potential. APL Electronic Devices 1, 026117 (2025)
+ https://doi.org/10.1063/5.0277051
The considered scattering mechanism are:
Interface roughness mediated (IRF)
@@ -158,33 +163,33 @@ def calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1, n_di
Polar optical phonon (POP)
Units:
- c_lattice => in nm
- a_lattice => in nm
- sc_potential => in eV
- n_2d => in nm^-2
- rms_roughness => nm
- corr_len => nm
- n_dis => nm^-2
- f_dis => unit less
- E_pop => eV
+ c_lattice => in nm
+ a_lattice => in nm
+ sc_potential => in eV
+ n_2d => in nm^-2
+ rms_roughness => nm
+ corr_len => nm
+ n_dis => nm^-2
+ f_dis => unit less
+ E_pop => eV
Parameters
----------
- n_2d : 1D float array or float (nm^-2)
+ n_2d : 1D float array or float, optional (unit: nm^-2)
Array containing carrier density data for compositions. This can be
a single number as well. Then all compositions will have same carrier
- density.
- rms_roughness : float, optional (nm)
+ density. The default is 0.1.
+ rms_roughness : float, optional (unit: nm)
Interface root-mean-squared roughness for interface-roughness scattering
contribution. The default is 0.1.
- corr_len : float, optional (nm)
+ corr_len : float, optional (unit: nm)
Correlation length of interface roughness. The default is 1.
- n_dis : float, optional (nm^-2)
+ n_dis : float, optional (unit: nm^-2)
Threading dislocation density. The default is 1.
- f_dis : float, optional
+ f_dis : float, optional (unit: unitless)
Fraction of dislocation that contributes in scattering.
The default is 0.1.
- T : float, optional (K)
+ T : float, optional (unit: K)
Temperature at which mobility calculations will be done.
The default is 300K.
alloy_disordered_effect : bool, optional
@@ -227,14 +232,12 @@ def calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1, n_di
Returns
-------
- pandas dataframe with compositions and mobility columns.
+ pandas dataframe with compositions and mobility (unit: cm^2 V^-1 S^-1) columns.
Total (or individual contributions) sheet mobility. If return_sc_rates=True,
then scattering rates are also returned.
"""
- '''
-
- '''
+
self.alloy_disordered_effect_=alloy_disordered_effect
self.interface_roughness_effect_=interface_roughness_effect
self.dislocation_effect_=dislocation_effect
@@ -264,7 +267,7 @@ def sc_rate_2_mobility(mstar0_by_e, inverse_scattering):
Returns
-------
- float/array
+ float/array (unit: cm^2 V^-1 S^-1)
Total (or individual contributions) sheet mobility.
"""
@@ -293,16 +296,16 @@ def calculate_sheet_resitance(self, n_2d, mobility):
Parameters
----------
- n_2d : 1D float array (nm^-2)
+ n_2d : 1D float array (unit: nm^-2)
Array containing carrier density data for compositions. This can be
a single number as well. Then all compositions will have same carrier
density.
- mobility : 1D float array (cm^2 V^-1 s^-1)
+ mobility : 1D float array (unit: cm^2 V^-1 s^-1)
Array containing mobility data for compositions.
Returns
-------
- 1D float array (ohm/square)
+ 1D float array (unit: ohm/square)
Sheet resistance for compositions.
"""
@@ -339,13 +342,13 @@ def calculate_figure_of_merit(self, n_2d, mobility, temp:float=300,
Parameters
----------
- n_2d : 1D float array (nm^-2)
+ n_2d : 1D float array (unit: nm^-2)
Array containing carrier density data for compositions. This can be
a single number as well. Then all compositions will have same carrier
density.
- mobility : 1D float array (cm^2 V^-1 s^-1)
+ mobility : 1D float array (unit: cm^2 V^-1 s^-1)
Array containing mobility data for compositions.
- temp : float, optional (K)
+ temp : float, optional (unit: K)
Temperature for band gap correction. The default is 300K.
mode : str, optional (['LFOM'])
The figure-of-merit name. The default is 'LFOM'.
@@ -358,7 +361,7 @@ def calculate_figure_of_merit(self, n_2d, mobility, temp:float=300,
Returns
-------
- 1D float array (MW/cm^2)
+ 1D float array (unit: MW/cm^2)
Figure-of-merit.
"""
@@ -366,7 +369,187 @@ def calculate_figure_of_merit(self, n_2d, mobility, temp:float=300,
T_corect_bandgap=T_corect_bandgap,
direct_bandgap=direct_bandgap,
indirect_bandgap=indirect_bandgap)
+
+class Mobility3DCarrier(_MobilityCarrier, _Mobility3DCarrier):
+ """
+ The functions in this class calculates the mobility of 3D carrier gas.
+ The mobility models are implemented based on the following references.
+
+ Note: Some of the equations in the references has prining mistakes. The mistakes
+ are corrected in our implementation.
+
+ Ref-1: Rajan et al., Appl. Phys. Lett. 88, 042103 (2006) => alloy disorder, polar optical phonon
+ Ref-2: DJ. and UKM., PRB 66, 241307(R) (2002) and DJ. et al., PRB 67, 153306 (2003) => Dislocation
+ Ref-3: Debdeep Jena's thesis, Chapter-6 APPENDIX, Sec. Three-dimensional carriers => Acoustic phonon
+
+ """
+
+ def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
+ system='ternary', psedomorphic_strain=False, substrate=None,
+ alloy_type='WZ', eps_n_3d=1e-14, print_log=None):
+ """
+ Initialization function of the class Mobility3DCarrier.
+
+ Parameters
+ ----------
+ compositions : 1D array of float, optional
+ The alloy mole fractions. E.g. x values in Si_xGe_1-x. The default is None.
+ If None, a composition array is generated using `np.linspace(start=0.01, end=0.99, num=101)`.
+ binaries : list of strings (case sensitive), optional
+ Name of the corresponding binaries of requested alloy. They should
+ match the names in database. All implemented materials name list
+ can be found in the README.
+ The default is ['AlN', 'GaN'].
+ alloy : string (case sensitive), optional
+ The alloy name. The name should match the name in database. All
+ implemented materials name list can be found in the README. Case sensitive.
+ The default is 'AlGaN'.
+ system : string (case sensitive), optional
+ Type of the alloy. E.g. 'ternary'.
+ The default is 'ternary'.
+ psedomorphic_strain : bool, optional
+ Whether to consider pseudomorphic strain.
+ The default is False.
+ substrate : string or float, optional (unit: Angstrom)
+ The substrate name (if string, warning: the name should be in the database)
+ or the substrate in-plane lattice parameter (if float, Angstrom unit).
+ The default is None. Error will be raised if substrate=None and
+ psedomorphic_strain=True.
+ alloy_type : str, optional (case insensitive)
+ The crystal type of alloy. This will be considered when calculating
+ parameters like Poisson ratio etc.
+ Use following abbreviation name:
+ for wurtzite use 'WZ' or 'wz'.
+ for zincblende use 'ZB' or 'zb'.
+ for diamond use 'DM' or 'dm'.
+ The default is 'WZ'.
+ eps_n_3d : float, optional (unit: 1e18 cm^-2)
+ Carrier density below eps_n_3d will be considered as zero.
+ The default is 1e-14 1e18 cm^-2 == 1e4 cm^-2.
+ print_log : string, optional => ['high','medium','low', None]
+ Determines the level of log to be printed. The default is None.
+
+ Returns
+ -------
+ None.
+ """
+ if (psedomorphic_strain == True) and (substrate is None):
+ raise ValueError('substrate tag can not be None when psedomorphic_strain=True.')
+ _MobilityCarrier.__init__(self, compositions=compositions, binaries=binaries,
+ alloy=alloy, system=system, psedomorphic_strain=psedomorphic_strain,
+ substrate=substrate,alloy_type=alloy_type,
+ print_log=print_log, eps_n=eps_n_3d)
+ _Mobility3DCarrier.__init__(self)
+
+ def calculate_3D_mobility(self, n_3d=1, n_dis=1, f_dis=0.5, T=300,
+ alloy_disordered_effect:bool=False,
+ dislocation_effect:bool=False,
+ piezoelectric_effect:bool=False,
+ acoustic_phonon_effect:bool=False,
+ polar_optical_phonon_effect:bool=False,
+ total_mobility:bool=True,
+ calculate_total_mobility_only:bool=False
+ ):
+ """
+ This function calculates the sheet mobility from different scattering contributions.
+ The mobility models are implemented based on the following references.
+
+ Ref-1: Rajan et al., Appl. Phys. Lett. 88, 042103 (2006) => alloy disorder, polar optical phonon
+ Ref-2: DJ. and UKM., PRB 66, 241307(R) (2002) and DJ. et al., PRB 67, 153306 (2003) => Dislocation
+ Ref-3: Debdeep Jena's thesis, Chapter-6 APPENDIX, Sec. Three-dimensional carriers => Acoustic phonon
+
+ The considered scattering mechanism are:
+ Alloy disorder limited (AD)
+ Threading dislocation mediated (DIS)
+ Piezoelectric effect (PE)
+ Acoustic phonon (AP) : Deformation potential mediated
+ Polar optical phonon (POP)
+
+ Units:
+ n_3d => in 1e18 cm^-3
+ c_lattice => in A
+ a_lattice => in A
+ sc_potential => in eV
+ n_dis => 1e10 cm^-2
+ f_dis => unit less
+ E_pop => eV
+
+ Parameters
+ ----------
+ n_3d : 1D float array, optional (unit: 1e18 cm^-3)
+ Array containing carrier density data for compositions. Array size
+ should be same as composition arrary. The default is 1.
+ n_dis : float, optional (unit: 1e10 cm^-2)
+ Threading dislocation density. The default is 1.
+ f_dis : float, optional (unit: unitless)
+ Fraction of dislocation that contributes in scattering.
+ The default is 0.5.
+ T : float, optional (unit: K)
+ Temperature at which mobility calculations will be done.
+ The default is 300K.
+ alloy_disordered_effect : bool, optional
+ Whether to calculate alloy disordered mediated mobility. Or, whether to include
+ this contribution in total mobility calculation. The default is False.
+ dislocation_effect : bool, optional
+ Whether to calculate interface roughness effect mediated mobility. Or, whether to include
+ this contribution in total mobility calculation. The default is False.
+ piezoelectric_effect : bool, optional
+ Whether to calculate piezoelectric effect mediated mobility. Or, whether to include
+ this contribution in total mobility calculation. The default is False.
+ acoustic_phonon_effect : bool, optional
+ Whether to calculate acoustic phonon effect mediated mobility. Or, whether to include
+ this contribution in total mobility calculation.
+ This includes only deformation potential mediated scattering.
+ The default is False.
+ polar_optical_phonon_effect : bool, optional
+ Whether to calculate polar optical phonon effect mediated mobility. Or, whether to include
+ this contribution in total mobility calculation. The default is False.
+ total_mobility : bool, optional
+ Whether to calculate total mobility. The default is True.
+ calculate_total_mobility_only :
+ Calculate only the total mobility. If False the return data also contains individual
+ specified contributions.
+
+ Returns
+ -------
+ pandas dataframe of compositions and mobilities (unit: cm^2 V^-1 S^-1).
+ Total (or individual contributions) sheet mobility.
+
+ """
+
+ self.alloy_disordered_effect_=alloy_disordered_effect
+ self.dislocation_effect_=dislocation_effect
+ self.piezoelectric_effect_=piezoelectric_effect
+ self.acoustic_phonon_effect_=acoustic_phonon_effect
+ self.polar_optical_phonon_effect_=polar_optical_phonon_effect
+ self.only_total_mobility = calculate_total_mobility_only
+ self.total_mobility_=total_mobility
+ return self._calculate_3d_mobility(n_3d=n_3d, n_dis=n_dis, f_dis=f_dis, T=T)
+
+ def Dislocation_3D_Tc_Tq_ratio(self, eps_s, n_3d, m_star):
+ """
+ Calculate the ratio of classical (or momentum) tp quantum scattering times
+ due to charged dislocation scattering.
+
+ Ref: DJ. and UKM., PRB 66, 241307(R) (2002) and DJ. et al., PRB 67, 153306 (2003)
+
+ Parameters
+ ----------
+ eps_s : float or 1d array of float (unit: epsilon_0)
+ Static dielectic constants of the material. In the unit of vacumm permitivity.
+ n_3d : float or 1d array of float (unit: 1E18 cm^-3 )
+ 3DEG density.
+ m_star : float or 1d array of float (unit: m0)
+ Carrier effective mass. In the unit of m0.
+
+ Returns
+ -------
+ float or 1d array of float (unitless)
+ The tau_c/Tau_q ratio (classical by quantum scattering time).
+
+ """
+ return self._ratio_dis_tc_tq(eps_s, n_3d, m_star)
class Plottings(_plot_mobilities):
"""
diff --git a/mobilitypy/src/__init__.py b/mobilitypy/src/__init__.py
index a1cad8ff..cce872f 100644
--- a/mobilitypy/src/__init__.py
+++ b/mobilitypy/src/__init__.py
@@ -1,6 +1,8 @@
from ._alloy_params import _AlloyParams
+from ._mobility_carrier_general import _MobilityCarrier
from ._mobilities_2d_carrier import _Mobility2DCarrier
+from ._mobilities_3d_carrier import _Mobility3DCarrier
from .database import database
## ==============================================================================
-__all__ = ['_AlloyParams', '_Mobility2DCarrier', 'database']
\ No newline at end of file
+__all__ = ['_AlloyParams', '_MobilityCarrier', '_Mobility2DCarrier', '_Mobility3DCarrier', 'database']
\ No newline at end of file
diff --git a/mobilitypy/src/_constants.py b/mobilitypy/src/_constants.py
index a0a6938..73e47d3 100644
--- a/mobilitypy/src/_constants.py
+++ b/mobilitypy/src/_constants.py
@@ -8,14 +8,21 @@
h_bar = sc.constants.hbar # J.s
e_mass = sc.constants.m_e # kg
k_B = sc.constants.Boltzmann # J K^-1
+sqrt_3_by_2 = 0.8660254037844386 # sqrt(3)/2
## ============================================================================
-## Constants for different mobility equations
+## Constants for different 2DEG mobility equations
fact_q_TF = 37.79452249229504 # m0 * e^2 / (2pi * eps_0 * h_bar^2) * 1e-9 => nm^-1
fact_b = 9.931409618986013 # (33pi/4 * fact_q_TF)^(1/3) => nm^-1/3
fact_irf_dis = 6.528368003403906e+18 # (m0*e^4)/(h_bar^3*eps_0^2) => s^-1
fact_alloy = 3.7383724882773685e+15 # 3/16*m0*e^2/1e18 => nm s^-1
-m0_by_e = e_mass/e_charge
fact_phonon = 8.762231231847618e+10 # m0*e^2*k_b/(pi*h_bar^3) => kg.K^-1J^2s^-3
fact_pop_k0 = 5.123167219674931 # sqrt(2*m_0*e/h_bar^2)*1e9 => nm^-1
fact_pop_y = 2.777985128879875e+3 # #(pi*h_bar^2)*1e18/m_0/k_B
-fact_pop = 1.8039021162385878e+17 # 1e-9*e^2*e*m_0/(2*eps_0*h_bar^3)
\ No newline at end of file
+fact_pop = 1.8039021162385878e+17 # 1e-9*e^2*e*m_0/(2*eps_0*h_bar^3)
+## ============================================================================
+## Constants for different 3DEG mobility equations
+#omega_0 * n_3d = X * 1e-24 cm^3 * Y * 1e18 cm^-3 = XY * 1e-6
+fact_ad_3d = 21.1699056589355 # (2*e*h_bar*k_B)/(3*pi*m0*e^2) * 1e10 => cm^-2.V-1.s-1
+fact_Nc_3d = 4.829366079143929 # 2*((m0*k_B)**(3/2)) / (2*pi*h_bar**2)**(3/2) * 1e-6 => 1e15 cm^-3
+fact_pop_3d = 0.156926697141818 # 4.0*pi*eps_0*h_bar*h_bar/(sqrt(2)*(e*m0)**(3/2))*1e4 => cm^2V^-1s^-1
+fact_dp_3d = 1.5333300251501703e-6 # 2*h_bar*e*1e-2/(3*pi*m0*e*e*1e18) => cm^2V^-1s^-1
diff --git a/mobilitypy/src/_mobilities_2d_carrier.py b/mobilitypy/src/_mobilities_2d_carrier.py
index fafa047..fca5154 100644
--- a/mobilitypy/src/_mobilities_2d_carrier.py
+++ b/mobilitypy/src/_mobilities_2d_carrier.py
@@ -1,11 +1,10 @@
import numpy as np
import pandas as pd
import scipy as sc
-from ._alloy_params import _AlloyParams
from ._constants import *
## ==============================================================================
-class _Mobility2DCarrier(_AlloyParams):
+class _Mobility2DCarrier:
'''
The functions in this class calculates the mobility of 2D carrier gas.
The mobility models are implemented based on the following references.
@@ -20,142 +19,21 @@ class _Mobility2DCarrier(_AlloyParams):
heterostructures with varied Al content. Sci. China Ser. F-Inf. Sci. 51, 780–789 (2008).
https://doi.org/10.1007/s11432-008-0056-7
- Ref-3: Mondal et. al., TBA
+ Ref-3: Mondal et. al., Interplay of carrier density and mobility in Al-rich (Al,Ga)N-channel HEMTs:
+ Impact on high-power device performance potential. APL Electronic Devices 1, 026117 (2025)
+ https://doi.org/10.1063/5.0277051
'''
- def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
- system='ternary', psedomorphic_strain=False, substrate=None,
- alloy_type='WZ', print_log=None, eps_n_2d=1e-10):
+ def __init__(self):
"""
Initiation function of the class _Mobility2DCarrier.
- Parameters
- ----------
- compositions : 1D array of float, optional
- The alloy mole fractions. E.g. x values in Si_xGe_1-x. The default is None.
- If None, a composition array is generated using `np.linspace(start=0.01, end=0.99, num=101)`.
- binaries : list of strings (case sensitive), optional
- Name of the corresponding binaries of requested alloy. They should
- match the names in database. All implemented materials name list
- can be found in the README. For ternary alloy 'compositions' correspond
- to the 1st binary in the list; for quaternaries 1st binary is 1st composition
- and so on (from left to right). The default is ['AlN', 'GaN'].
- alloy : string (case sensitive), optional
- The alloy name. The name should match the name in database. All
- implemented materials name list can be found in the README. Case sensitive.
- The default is 'AlGaN'.
- system : string (case sensitive), optional
- Type of the alloy. E.g. 'ternary'.
- The default is 'ternary'.
- psedomorphic_strain : bool, optional
- Whether to consider pseudomorphic strain.
- The default is False.
- substrate : string or float (in Angstrom), optional
- The substrate name (if string, warning: the name should be in the database)
- or the substrate in-plane lattice parameter (if float, Angstrom unit).
- The default is None. Error will be raised if substrate=None and
- psedomorphic_strain=True.
- alloy_type : str, optional (case insensitive)
- The crystal type of alloy. This will be considered when calculating
- parameters like Poisson ratio etc.
- Use following abbreviation name:
- for wurtzite use 'WZ' or 'wz'.
- for zincblende use 'ZB' or 'zb'.
- for diamond use 'DM' or 'dm'.
- The default is 'WZ'.
- print_log : string, optional => ['high','medium','low', None]
- Determines the level of log to be printed. The default is None.
- eps_n_2d : float, optional
- Carrier density below eps_n_2d will be considered as zero.
- The default is 1e-10.
-
Returns
-------
None.
"""
- self.print_info = print_log
- if self.print_info is not None: self.print_info = self.print_info.lower()
-
- self.eps_n_2d = eps_n_2d
-
- _AlloyParams.__init__(self, compositions=compositions, binaries=binaries, alloy=alloy)
- self._get_alloy_params(system=system)
-
- if psedomorphic_strain:
- self.alloy_type_ = alloy_type
- if isinstance(substrate, str):
- substrate_params_dic = _AlloyParams._get_substrate_properties(substrate)
- substrate_lp = substrate_params_dic.get('lattice_a0')
- else:
- substrate_lp = float(substrate)
-
- lattice_a = self.alloy_params_.get('lattice_a0')
- lattice_c = self.alloy_params_.get('lattice_c0')
- epsilon_zz = self._get_Poisson_ratio()*((substrate_lp - lattice_a) / lattice_a)
- # Re-populate the lattice parameters
- self.alloy_params_['lattice_a0'] = np.array([substrate_lp]*len(lattice_a))
- self.alloy_params_['lattice_c0']= lattice_c * (1.0 + epsilon_zz)
-
- @staticmethod
- def _calculate_sheet_resitance(n_2d, mobility):
- """
- This function calculates the sheet resistance.
-
- Units:
- n_2d => in nm^-2
- e => 1.602176634e-19 C
- mobility (mu) => cm^2 V^-1 s^-1
-
- 1 coulomb/volt = 1 second/ohm
- 1 ohm = 1 C^-1.V.s
-
- R = 1/(e * n_2d * mu) ohm/square
- = 1/(1.602176634e-19*1e14 *n_2d * mu C.cm^-2.cm^2.V^-1.S^-1)
- = 62415.09074/(n_2d * mu) ohm/square
-
- Parameters
- ----------
- n_2d : 1D float array (nm^-2)
- Array containing carrier density data for compositions. This can be
- a single number as well. Then all compositions will have same carrier
- density.
- mobility : 1D float array (cm^2 V^-1 s^-1)
- Array containing mobility data for compositions.
-
- Returns
- -------
- 1D float array (ohm/square)
- Sheet resistance for compositions.
-
- """
- return 62415.09074/(n_2d * mobility)
-
- @staticmethod
- def _apply_Varshni_T_correction_2_bandgap(bandgap_0, temp:float=300,
- bandgap_alpha:float=0, bandgap_beta:float=0):
- """
- This functions applies Varshni's formula for temperature correction to band gap.
- Eg(T) = Eg(T=0) - [aT^2/(T+b)]
-
- Parameters
- ----------
- bandgap_0 : 1D float array (eV)
- Band gap values at 0K temperature.
- temp : float, optional (K)
- Temperature in K. The default is 300K.
- bandgap_alpha : float, optional (eV/K)
- Temperature correction coefficient alpha. The default is 0.
- bandgap_beta : float, optional (K)
- Temperature correction coefficient beta. The default is 0.
-
- Returns
- -------
- 1D float array (eV)
- The temperature corrected band gap values.
-
- """
- return bandgap_0 - (bandgap_alpha*temp*temp/(temp+bandgap_beta))
+ self.eps_n_2d = self.eps_n
def _calculate_figure_of_merit(self, n_2d, mobility, temp:float=300, mode:str='LFOM',
T_corect_bandgap:bool=False,
@@ -188,13 +66,13 @@ def _calculate_figure_of_merit(self, n_2d, mobility, temp:float=300, mode:str='L
Parameters
----------
- n_2d : 1D float array (nm^-2)
+ n_2d : 1D float array (unit: nm^-2)
Array containing carrier density data for compositions. This can be
a single number as well. Then all compositions will have same carrier
density.
- mobility : 1D float array (cm^2 V^-1 s^-1)
+ mobility : 1D float array (unit: cm^2 V^-1 s^-1)
Array containing mobility data for compositions.
- temp : float, optional (K)
+ temp : float, optional (unit: K)
Temperature for band gap correction. The default is 300K.
mode : str, optional (['LFOM'])
The figure-of-merit name. The default is 'LFOM'.
@@ -207,7 +85,7 @@ def _calculate_figure_of_merit(self, n_2d, mobility, temp:float=300, mode:str='L
Returns
-------
- 1D float array (MW/cm^2)
+ 1D float array (unit: MW/cm^2)
Figure-of-merit.
"""
@@ -244,7 +122,9 @@ def _calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1,
heterostructures with varied Al content. Sci. China Ser. F-Inf. Sci. 51, 780–789 (2008).
https://doi.org/10.1007/s11432-008-0056-7
- Ref-3: Mondal et. al., TBA
+ Ref-3: Mondal et. al., Interplay of carrier density and mobility in Al-rich (Al,Ga)N-channel HEMTs:
+ Impact on high-power device performance potential. APL Electronic Devices 1, 026117 (2025)
+ https://doi.org/10.1063/5.0277051
The considered scattering mechanism are:
Interface roughness mediated (IRF)
@@ -268,21 +148,21 @@ def _calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1,
Parameters
----------
- n_2d : 1D float array or float (nm^-2)
+ n_2d : 1D float array or float, optional (unit: nm^-2)
Array containing carrier density data for compositions. This can be
a single number as well. Then all compositions will have same carrier
- density.
- rms_roughness : float, optional (nm)
+ density. The default is 0.1
+ rms_roughness : float, optional (unit: nm)
Interface root-mean-squared roughness for interface-roughness scattering
contribution. The default is 0.1.
- corr_len : float, optional (nm)
+ corr_len : float, optional (unit: nm)
Correlation length of interface roughness. The default is 1.
- n_dis : float, optional (nm^-2)
+ n_dis : float, optional (unit: nm^-2)
Threading dislocation density. The default is 1.
- f_dis : float, optional
+ f_dis : float, optional (unit: unitless)
Fraction of dislocation that contributes in scattering.
The default is 0.1.
- T : float, optional (K)
+ T : float, optional (unit: K)
Temperature at which mobility calculations will be done.
The default is 300K.
return_sc_rates : float, optional
@@ -290,7 +170,7 @@ def _calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1,
Returns
-------
- pandas dataframe of compositions and mobilities
+ pandas dataframe of compositions and mobilities (unit: cm^2 V^-1 S^-1)
Total (or individual contributions) sheet mobility. If return_sc_rates=True,
then scattering rates are also returned.
@@ -318,7 +198,8 @@ def _calculate_sheet_mobility(self, n_2d=0.1, rms_roughness=0.1, corr_len=1,
high_frequency_dielectric_constant[ii],
lattice_c[ii], lattice_a[ii], sc_potential[ii], self.comps_[ii],
n_2d[ii], rms_roughness, corr_len, n_dis, f_dis,
- T, electromech_coupling_sqr[ii], deformation_pot[ii], mass_densitty[ii], LA_velocity[ii], POP_energy[ii])
+ T, electromech_coupling_sqr[ii], deformation_pot[ii],
+ mass_densitty[ii], LA_velocity[ii], POP_energy[ii])
self._print_database_params()
# mobility unit: cm^2 V^-1 S^-1
if self.print_info is not None: print(f'- Composition: {self.comps_[ii]:.5f}')
@@ -409,24 +290,11 @@ def _set_params(self, m_star, eps_s, eps_h, c_lattice, a_lattice, sc_potential,
"""
This function sets the parameters for mobility calculations.
"""
- self.m_star_ = m_star
- self.eps_s_ = eps_s
- self.eps_h_ = eps_h
- self.c_lp = c_lattice
- self.a_lp = a_lattice
- self.sc_potential_ = sc_potential
+ self._set_params_general(m_star, eps_s, eps_h, c_lattice, a_lattice, sc_potential,
+ n_dis, f_dis, mass_density, v_LA, E_pop, T, K_square,
+ E_D, rms_roughness, corr_len)
self.comp_ = alloy_composition
self.n_2d_ = n_2d
- self.corr_len_ = corr_len
- self.rms_roughness_ = rms_roughness
- self.n_dislocation_ = n_dis
- self.f_dislocation_ = f_dis
- self.temp_ = T
- self.K_sqr = K_square
- self.E_d = E_D
- self.mass_density_ = mass_density
- self.v_LA = v_LA
- self.E_pop = E_pop
self._get_derived_params()
def _get_derived_params(self):
@@ -436,8 +304,6 @@ def _get_derived_params(self):
self.q_TF = fact_q_TF * tmp_ # nm^-1
self.b_ = fact_b*(self.n_2d_*tmp_)**(1/3) # nm^-1
self.fact_1 = fact_irf_dis * tmp_ /self.eps_s_ # s^-1
- self.omega = 0.8660254037844386 * self.a_lp**2 * self.c_lp # sqrt(3)/2 * a^2 c => nm^3
- self.m0_by_e_ = self.m_star_ * m0_by_e
self.k_0 = fact_pop_k0*np.sqrt(self.m_star_*self.E_pop) # nm^-1
def _print_database_params(self):
@@ -451,12 +317,7 @@ def _print_database_params(self):
"""
if self.print_info == 'high':
print(f'- Composition={self.comp_:.5f}')
- print(f'\t-- a={self.a_lp:.5f} nm | c={self.c_lp:.5f} nm | m*={self.m_star_:.5f} m0 | eps_s={self.eps_s_:.5f} eps0 | eps_h={self.eps_h_:.5f} eps0')
- print(f'\t-- Mass density={self.mass_density_:.2f} | scattering potential={self.sc_potential_:.2f} eV | 2deg density={self.n_2d_:.5f} nm^-2 | T={self.temp_:.1f} K')
- print(f'\t-- Interface rms roughness={self.rms_roughness_:.3f} nm | correlation length={self.corr_len_:.3f} nm')
- print(f'\t-- Dislocation density={self.n_dislocation_:.4f} nm^-2 | dislocation occupancy={self.f_dislocation_:.1f}')
- print(f'\t-- Electromechanical coupling coefficient={self.K_sqr:.5f} | deformation potential={self.E_d:.5f}')
- print(f'\t-- Longitudinal acoustic phonon velocity={self.v_LA:.2f} m/s | polar optical phonon energy={self.E_pop:.5f} eV')
+ self._print_database_params_general()
print(f'\t-- Fermi wave vector={self.k_F} | b={self.b_}')
print('')
diff --git a/mobilitypy/src/_mobilities_3d_carrier.py b/mobilitypy/src/_mobilities_3d_carrier.py
new file mode 100644
index 0000000..1500607
--- /dev/null
+++ b/mobilitypy/src/_mobilities_3d_carrier.py
@@ -0,0 +1,203 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+Created on Thu Dec 4 16:15:33 2025
+
+@author: badal.mondal
+"""
+import numpy as np
+import pandas as pd
+from ._constants import fact_ad_3d, fact_Nc_3d, fact_pop_3d, fact_dp_3d
+
+## ============================================================================
+class _Mobility3DCarrier:
+ '''
+ The functions in this class calculates the mobility of 3D carrier gas.
+ The mobility models are implemented based on the following references.
+
+ Note: Some of the equations in the references has prining mistakes. The mistakes
+ are corrected in our implementation.
+
+ Ref-1: Rajan et al., Appl. Phys. Lett. 88, 042103 (2006) => alloy disorder, polar optical phonon
+ Ref-2: DJ. and UKM., PRB 66, 241307(R) (2002) and DJ. et al., PRB 67, 153306 (2003) => Dislocation
+ Ref-3: Debdeep Jena's thesis, Chapter-6 APPENDIX, Sec. Three-dimensional carriers => Acoustic phonon
+
+ '''
+
+ def __init__(self):
+ """
+ Initiation function of the class _Mobility3DCarrier.
+
+ Returns
+ -------
+ None.
+
+ """
+ self.eps_n_3d = self.eps_n
+
+ def _calculate_3d_mobility(self, n_3d=1, n_dis=1, f_dis=0.5, T=300):
+ """
+ This function calculates the sheet mobility from different scattering contributions.
+ The mobility models are implemented based on the following references.
+
+ Ref-1: Rajan et al., Appl. Phys. Lett. 88, 042103 (2006) => alloy disorder, polar optical phonon
+ Ref-2: DJ. and UKM., PRB 66, 241307(R) (2002) and DJ. et al., PRB 67, 153306 (2003) => Dislocation
+ Ref-3: Debdeep Jena's thesis, Chapter-6 APPENDIX, Sec. Three-dimensional carriers => Acoustic phonon
+
+ The considered scattering mechanism are:
+ Alloy disorder limited (AD)
+ Threading dislocation mediated (DIS)
+ Piezoelectric effect (PE)
+ Acoustic phonon (AP) : Deformation potential mediated
+ Polar optical phonon (POP)
+
+ Units:
+ n_3d => in 1e18 cm^-3
+ c_lattice => in A
+ a_lattice => in A
+ sc_potential => in eV
+ n_dis => 1e10 cm^-2
+ f_dis => unit less
+ E_pop => eV
+
+ Parameters
+ ----------
+ n_3d : 1D float array, optional (unit: 1e18 cm^-3)
+ Array containing carrier density data for compositions. Array size
+ should be same as composition arrary. The default is 1.
+ n_dis : float, optional (unit: 1e10 cm^-2)
+ Threading dislocation density. The default is 1.
+ f_dis : float, optional (unit: unitless)
+ Fraction of dislocation that contributes in scattering.
+ The default is 0.5.
+ T : float, optional (unit: K)
+ Temperature at which mobility calculations will be done.
+ The default is 300K.
+
+ Returns
+ -------
+ pandas dataframe of compositions and mobilities (unit: cm^2 V^-1 S^-1).
+ Total (or individual contributions) sheet mobility.
+
+ """
+ self._set_params_general(self.alloy_params_.get('e_effective_mass'),
+ self.alloy_params_.get('static_dielectric_constant'),
+ self.alloy_params_.get('high_frequency_dielectric_constant'),
+ self.alloy_params_.get('lattice_c0'),
+ self.alloy_params_.get('lattice_a0'),
+ self.alloy_params_.get('alloy_scattering_potential'),
+ n_dis, f_dis,
+ self.alloy_params_.get('mass_density'),
+ self.alloy_params_.get('LA_phonon_velocity'),
+ self.alloy_params_.get('PO_phonon_energy')
+ )
+ # Remove small values for the n_3d to avoid 0-division
+ self.n_3d_ = np.where(n_3d < self.eps_n_3d, np.nan, n_3d)
+ self._print_database_params()
+
+ mobility = {}
+ total_inv_mu = 0
+ if self.only_total_mobility:
+ if self.print_info is not None: print('\t-- Calculating only total mobility')
+ if self.alloy_disordered_effect_: total_inv_mu += 1/self._alloy_disorder_mu()
+ if self.polar_optical_phonon_effect_: total_inv_mu += 1/self._pop_mu()
+ if self.acoustic_phonon_effect_: total_inv_mu += 1/self._ac_dp_mu() # due to deformation_potential_effect
+ #if self.piezoelectric_effect_: total_inv_mu += self._inv_tau_pe()
+ if self.dislocation_effect_: total_inv_mu += 1/self._dis_mu()
+ mobility['TOT'] = 1/total_inv_mu
+ else:
+ if self.alloy_disordered_effect_:
+ if self.print_info is not None: print('\t-- Calculating alloy-disordered mobility')
+ _mu_contrib = self._alloy_disorder_mu()
+ total_inv_mu += 1/_mu_contrib
+ mobility['AD'] = _mu_contrib
+
+ if self.polar_optical_phonon_effect_:
+ if self.print_info is not None: print('\t-- Calculating polar optical phonon effect mobility')
+ _mu_contrib = self._pop_mu()
+ total_inv_mu += 1/_mu_contrib
+ mobility['POP'] = _mu_contrib
+
+ if self.acoustic_phonon_effect_:
+ if self.print_info is not None: print('\t-- Calculating acoustic phonon effect mobility')
+ _mu_contrib = self._ac_dp_mu()
+ total_inv_mu += 1/_mu_contrib
+ mobility['AP'] = _mu_contrib
+
+ # if self.piezoelectric_effect_:
+ # if self.print_info is not None: print('\t--- Calculating piezoelectric effect mobility')
+ # _mu_contrib = self._inv_sc_pe()
+ # total_inv_mu += 1/_mu_contrib
+ # mobility['PE'] = _mu_contrib
+
+ if self.dislocation_effect_:
+ if self.print_info is not None: print('\t-- Calculating dislocation effect mobility')
+ _mu_contrib = self._dis_mu()
+ total_inv_mu += 1/_mu_contrib
+ mobility['DIS'] = _mu_contrib
+
+ if self.total_mobility_:
+ if self.print_info is not None: print('\t-- Calculating total mobility')
+ mobility['TOT'] = 1/total_inv_mu
+
+ if self.print_info is not None: print(f'{"="*72}')
+ return pd.DataFrame.from_dict(mobility, orient='index')
+
+ def _ln_1p_exp_xi(self):
+ Nc_3d = fact_Nc_3d * (self.m_star_*self.temp_)**(3/2) #1e15 cm^-3
+ n_by_Nc = self.n_3d_ / Nc_3d * 1e3 # 1E18 cm^-3 / 1e15 cm^-3 = 1e3
+ #----------------------------------------------------------------------
+ # Joyce-Dixon approximation (APL 31, 354 (1977))
+ # Upto cube term is considered
+ exp_xi = np.exp(np.log(n_by_Nc) + 3.535534e-1*n_by_Nc - 4.95009e-3*n_by_Nc*n_by_Nc
+ + 1.48386e-4*n_by_Nc*n_by_Nc*n_by_Nc)
+ return np.log(1+exp_xi)
+
+ ## Alloy disordered limited mobility
+ def _alloy_disorder_mu(self, eps_den = 1e-8):
+
+ #----------------------------------------------------------------------
+ demoninator_ = self.m_star_*self.sc_potential_*self.sc_potential_*self.omega \
+ *self.n_3d*self.comp_*(1.0-self.comp_)
+ # Remove small values for both the n_3d and comp_ or (1-comp_)
+ demoninator_ = np.where(demoninator_ < eps_den, np.nan, demoninator_)
+ return fact_ad_3d * self.temp_ * self._ln_1p_exp_xi() / demoninator_ # cm^2.V^-1.s^-1
+
+ ## Polar optical phonon limited mobility
+ def _pop_mu(self):
+ eps_star = 1/(1/self.eps_h_ - 1/self.eps_s_)
+ exp_fact = np.exp(self.E_pop/self.temp_*11604.518121550082) - 1.0
+ return fact_pop_3d * eps_star * exp_fact / self.m_star_ / np.sqrt(self.m_star_*self.E_pop)
+
+ ## Deformation potential acoustic phonon limited mobility
+ def _ac_dp_mu(self):
+ numerator = fact_dp_3d * self.mass_density_ * self.v_LA * self.v_LA * self._ln_1p_exp_xi()
+ return numerator / (self.n_3d*self.m_star_*self.E_d*self.E_d)
+
+ ## Dislocation limited mobility
+ def _dis_mu(self):
+ #(3*pi_*pi_)**(1/3) = 3.0936677262801355e6 cm^-1
+ fermi_wave_vect = 3.0936677262801355*(self.n_3d**(1/3)) # 1e6 cm^-1
+ fermi_wave_vect_sq = fermi_wave_vect*fermi_wave_vect # 1e12 cm^-2
+ # h_bar*h_bar/2/e_mass*1e12 = 6.10426432246119e-27 J^2s^2cm^-2kg^-1
+ fermi_energy = 6.10426432246119*fermi_wave_vect_sq/self.m_star_ # 1e-27 J^2s^2cm^-2kg^-1
+ # 2*eps_0/3/e_charge/e_charge*1e-43 = 2.2995173111302578e-17 cm^2
+ TF_screening_len_sq = 2.2995173111302578*self.eps_s_*fermi_energy/self.n_3d # 1e-17 cm^2
+ # k_f^2*lamda_TF^2 => 1e-5
+ fact_12 = (1+4*fermi_wave_vect_sq*TF_screening_len_sq*1e-5)**(3/2)/TF_screening_len_sq**2
+ # h_bar*h_bar*h_bar*eps_0*eps_0/e_charge**3/e_mass**2*1e22/1e10 = 26941.18974076079
+ fact_11 = (self.eps_s_*self.c_lp/self.f_dislocation_/self.m_star_)**2 / self.n_dislocation_
+ return fact_11 * fact_12 * 26941.18974076079
+
+ def _print_database_params(self):
+ """
+ This function prints the log of model descriptions.
+
+ Returns
+ -------
+ None.
+
+ """
+ if self.print_info == 'high':
+ self._print_database_params_general()
+ print('')
diff --git a/mobilitypy/src/_mobility_carrier_general.py b/mobilitypy/src/_mobility_carrier_general.py
new file mode 100644
index 0000000..6a28b50
--- /dev/null
+++ b/mobilitypy/src/_mobility_carrier_general.py
@@ -0,0 +1,224 @@
+#!/usr/bin/env python3
+# -*- coding: utf-8 -*-
+"""
+Created on Thu Dec 4 15:41:33 2025
+
+@author: badal.mondal
+"""
+
+import numpy as np
+from ._alloy_params import _AlloyParams
+from ._constants import sqrt_3_by_2, e_mass, e_charge
+
+## ============================================================================
+class _MobilityCarrier(_AlloyParams):
+ '''
+ The functions in this class sets general parameters for the mobility of nD carrier gas.
+ '''
+
+ def __init__(self, compositions=None, binaries=['AlN', 'GaN'], alloy='AlGaN',
+ system='ternary', psedomorphic_strain=False, substrate=None,
+ alloy_type='WZ', print_log=None, eps_n=1e-10):
+ """
+ Initiation function of the class _MobilityCarrier.
+
+ Parameters
+ ----------
+ compositions : 1D array of float, optional
+ The alloy mole fractions. E.g. x values in Si_xGe_1-x. The default is None.
+ If None, a composition array is generated using `np.linspace(start=0.01, end=0.99, num=101)`.
+ binaries : list of strings (case sensitive), optional
+ Name of the corresponding binaries of requested alloy. They should
+ match the names in database. All implemented materials name list
+ can be found in the README. For ternary alloy 'compositions' correspond
+ to the 1st binary in the list; for quaternaries 1st binary is 1st composition
+ and so on (from left to right). The default is ['AlN', 'GaN'].
+ alloy : string (case sensitive), optional
+ The alloy name. The name should match the name in database. All
+ implemented materials name list can be found in the README. Case sensitive.
+ The default is 'AlGaN'.
+ system : string (case sensitive), optional
+ Type of the alloy. E.g. 'ternary'.
+ The default is 'ternary'.
+ psedomorphic_strain : bool, optional
+ Whether to consider pseudomorphic strain.
+ The default is False.
+ substrate : string or float (unit: Angstrom), optional
+ The substrate name (if string, warning: the name should be in the database)
+ or the substrate in-plane lattice parameter (if float, Angstrom unit).
+ The default is None. Error will be raised if substrate=None and
+ psedomorphic_strain=True.
+ alloy_type : str, optional (case insensitive)
+ The crystal type of alloy. This will be considered when calculating
+ parameters like Poisson ratio etc.
+ Use following abbreviation name:
+ for wurtzite use 'WZ' or 'wz'.
+ for zincblende use 'ZB' or 'zb'.
+ for diamond use 'DM' or 'dm'.
+ The default is 'WZ'.
+ print_log : string, optional => ['high','medium','low', None]
+ Determines the level of log to be printed. The default is None.
+ eps_n : float, optional (unit: nm^-2 for 2DEG or 1e18 cm^-2 for 3DG)
+ Carrier density below eps_n will be considered as zero.
+ For 2DEG: The default is 1e-10 nm^-2 == 1e4 cm^-2.
+ For 3DEG: The default is 1e-14 1e18 cm^-2 == 1e4 cm^-2.
+
+ Returns
+ -------
+ None.
+
+ """
+ self.print_info = print_log
+ if self.print_info is not None: self.print_info = self.print_info.lower()
+
+ self.eps_n = eps_n
+
+ _AlloyParams.__init__(self, compositions=compositions, binaries=binaries, alloy=alloy)
+ self._get_alloy_params(system=system)
+
+ if psedomorphic_strain:
+ self.alloy_type_ = alloy_type
+ if isinstance(substrate, str):
+ substrate_params_dic = _AlloyParams._get_substrate_properties(substrate)
+ substrate_lp = substrate_params_dic.get('lattice_a0')
+ else:
+ substrate_lp = float(substrate)
+
+ lattice_a = self.alloy_params_.get('lattice_a0')
+ lattice_c = self.alloy_params_.get('lattice_c0')
+ epsilon_zz = self._get_Poisson_ratio()*((substrate_lp - lattice_a) / lattice_a)
+ # Re-populate the lattice parameters
+ self.alloy_params_['lattice_a0'] = np.array([substrate_lp]*len(lattice_a))
+ self.alloy_params_['lattice_c0']= lattice_c * (1.0 + epsilon_zz)
+
+ def _set_params_general(self, m_star, eps_s, eps_h, c_lattice, a_lattice, sc_potential,
+ n_dis, f_dis, mass_density, v_LA, E_pop, T,
+ K_square=None, E_D=None, rms_roughness=None, corr_len=None):
+ """
+ This function sets the parameters for mobility calculations.
+ """
+ self.m_star_ = m_star
+ self.eps_s_ = eps_s
+ self.eps_h_ = eps_h
+ self.c_lp = c_lattice
+ self.a_lp = a_lattice
+ self.sc_potential_ = sc_potential
+ self.n_dislocation_ = n_dis
+ self.f_dislocation_ = f_dis
+ self.mass_density_ = mass_density
+ self.v_LA = v_LA
+ self.E_pop = E_pop
+ self.temp_ = T if T > 1e-8 else 1e-5 # Make sure zero divison does not happen when T=0 is choosen
+ self.omega = sqrt_3_by_2 * self.a_lp**2 * self.c_lp # sqrt(3)/2 * a^2 c
+ self.m0_by_e_ = self.m_star_ * e_mass / e_charge
+ #==========================================
+ self.K_sqr = K_square
+ self.E_d = E_D
+ self.corr_len_ = corr_len
+ self.rms_roughness_ = rms_roughness
+
+ def _print_database_params_general(self):
+ """
+ This function prints the log of model descriptions.
+
+ Returns
+ -------
+ None.
+
+ """
+ if self.print_info == 'high':
+ print(f'\t-- a={self.a_lp:.5f} nm | c={self.c_lp:.5f} nm | m*={self.m_star_:.5f} m0 | eps_s={self.eps_s_:.5f} eps0 | eps_h={self.eps_h_:.5f} eps0')
+ print(f'\t-- Mass density={self.mass_density_:.2f} | scattering potential={self.sc_potential_:.2f} eV | T={self.temp_:.1f} K')
+ if (self.rms_roughness_ is not None) and (self.corr_len_ is not None):
+ print(f'\t-- Interface rms roughness={self.rms_roughness_:.3f} nm | correlation length={self.corr_len_:.3f} nm')
+ print(f'\t-- Dislocation density={self.n_dislocation_:.4f} nm^-2 | dislocation occupancy={self.f_dislocation_:.1f}')
+ if (self.K_sqr is not None) and (self.E_d is not None):
+ print(f'\t-- Electromechanical coupling coefficient={self.K_sqr:.5f} | deformation potential={self.E_d:.5f}')
+ print(f'\t-- Longitudinal acoustic phonon velocity={self.v_LA:.2f} m/s | polar optical phonon energy={self.E_pop:.5f} eV')
+ print('')
+
+ @staticmethod
+ def _calculate_sheet_resitance(carrier_density, mobility):
+ """
+ This function calculates the sheet resistance.
+
+ Units:
+ carrier_density => in nm^-2
+ e => 1.602176634e-19 C
+ mobility (mu) => cm^2 V^-1 s^-1
+
+ 1 coulomb/volt = 1 second/ohm
+ 1 ohm = 1 C^-1.V.s
+
+ R = 1/(e * carrier_density * mu) ohm/square
+ = 1/(1.602176634e-19*1e14 *carrier_density * mu C.cm^-2.cm^2.V^-1.S^-1)
+ = 62415.09074/(carrier_density * mu) ohm/square
+
+ Parameters
+ ----------
+ carrier_density : 1D float array (unit: nm^-2)
+ Array containing carrier density data for compositions. This can be
+ a single number as well. Then all compositions will have same carrier
+ density.
+ mobility : 1D float array (unit: cm^2 V^-1 s^-1)
+ Array containing mobility data for compositions.
+
+ Returns
+ -------
+ 1D float array (unit: ohm/square)
+ Sheet resistance for compositions.
+
+ """
+ return 62415.09074/(carrier_density * mobility)
+
+ @staticmethod
+ def _apply_Varshni_T_correction_2_bandgap(bandgap_0, temp:float=300,
+ bandgap_alpha:float=0, bandgap_beta:float=0):
+ """
+ This functions applies Varshni's formula for temperature correction to band gap.
+ Eg(T) = Eg(T=0) - [aT^2/(T+b)]
+
+ Parameters
+ ----------
+ bandgap_0 : 1D float array (unit: eV)
+ Band gap values at 0K temperature.
+ temp : float, optional (unit: K)
+ Temperature in K. The default is 300K.
+ bandgap_alpha : float, optional (unit: eV/K)
+ Temperature correction coefficient alpha. The default is 0.
+ bandgap_beta : float, optional (unit: K)
+ Temperature correction coefficient beta. The default is 0.
+
+ Returns
+ -------
+ 1D float array (unit: eV)
+ The temperature corrected band gap values.
+
+ """
+ return bandgap_0 - (bandgap_alpha*temp*temp/(temp+bandgap_beta))
+
+ @staticmethod
+ def _ratio_dis_tc_tq(eps_s, n_3d, m_star):
+ """
+ Calculate the ratio of classical (or momentum) tp quantum scattering times
+ due to charged dislocation scattering.
+
+ Ref: DJ. and UKM., PRB 66, 241307(R) (2002) and DJ. et al., PRB 67, 153306 (2003)
+
+ Parameters
+ ----------
+ eps_s : float or 1d array of float (unit: epsilon_0)
+ Static dielectic constants of the material. In the unit of vacumm permitivity.
+ n_3d : float or 1d array of float (unit: 1E18 cm^-3 )
+ 3DEG density.
+ m_star : float or 1d array of float (unit: m0)
+ Carrier effective mass. In the unit of m0.
+
+ Returns
+ -------
+ float or 1d array of float (unitless)
+ The tau_c/Tau_q ratio (classical by quantum scattering time).
+
+ """
+ #2*eps_0*h_bar**2*pi_**(8/3)*3**(1/3)/e_charge/e_charge/e_mass*1e8 = 0.025715482457837318
+ return 1 + 0.025715482457837318*eps_s*n_3d**(1/3)/m_star
\ No newline at end of file
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 0000000..28ec465
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,47 @@
+[build-system]
+requires = ["setuptools", "setuptools-scm"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "mobilitypy"
+version = "1.0.4"
+#dynamic = ["version"]
+dependencies = [
+ 'numpy',
+ 'scipy',
+ 'matplotlib' ,
+ 'pandas'
+]
+requires-python = ">=3.12"
+authors = [
+ { name = "Badal Mondal", email = "badalmondal.chembgc@gmail.com" },
+]
+maintainers = [
+ {name = name = "Badal Mondal", email = "badalmondal.chembgc@gmail.com" },
+]
+description = "mobilitypy: Python package for mobility calculations in semiconductors"
+readme = "README.md"
+license = "GPL-3.0-only"
+license-files = ["LICEN[CS]E*"]
+keywords = ["mobility", "Electron gas", "2DEG", "3DEG", "Alloy disorder"]
+classifiers = [
+ "Development Status :: 5 - Production/Stable",
+ "Programming Language :: Python :: 3",
+ "Operating System :: OS Independent",
+]
+
+[project.urls]
+Homepage = "https://github.com/SemiconductorTransport/mobilitypy"
+Documentation = "https://github.com/SemiconductorTransport/mobilitypy/wiki"
+Repository = "https://github.com/SemiconductorTransport/mobilitypy.git"
+Issues = "https://github.com/SemiconductorTransport/mobilitypy/issues"
+Changelog = "https://github.com/SemiconductorTransport/mobilitypy/wiki/Brief-release-history"
+Releasenotes = "https://github.com/SemiconductorTransport/mobilitypy/releases"
+
+[tool.pytest.ini_options]
+minversion = "7.0"
+addopts = "-q"
+testpaths = ["tests"]
+
+[project.optional-dependencies]
+test = ["pytest>=7.0", "pytest-cov>=4.1"]
diff --git a/setup.cfg b/setup.cfg
deleted file mode 100644
index 12ce517..0000000
--- a/setup.cfg
+++ /dev/null
@@ -1,3 +0,0 @@
-[metadata]
-version = attr: mobilitypy.__version__
-
diff --git a/setup.py b/setup.py
deleted file mode 100644
index ddec54d..0000000
--- a/setup.py
+++ /dev/null
@@ -1,25 +0,0 @@
-## python3 setup.py bdist_wheel
-## python3 -m twine upload dist/*
-import setuptools
-
-with open("README.md", "r") as fh:
- long_description = fh.read()
-
-setuptools.setup(
- name='mobilitypy',
- author="Badal Mondal",
- author_email="badalmondal.chembgc@gmail.com",
- maintainer="Badal Mondal",
- maintainer_email="badalmondal.chembgc@gmail.com",
- description="mobilitypy: Python package for mobility calculations in semiconductors",
- long_description=long_description,
- long_description_content_type="text/markdown",
- install_requires=['numpy', 'scipy', 'matplotlib' ,'pandas'],
- url="https://github.com/SemiconductorTransport/mobilitypy",
- packages=setuptools.find_packages(),
- classifiers=[
- "Programming Language :: Python :: 3",
- "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
- "Operating System :: OS Independent",
- ],
- )
diff --git a/tutorials/01_2deg_mobility_calculation.ipynb b/tutorials/01_2deg_mobility_calculation.ipynb
index 8623f31..3fc1f8a 100644
--- a/tutorials/01_2deg_mobility_calculation.ipynb
+++ b/tutorials/01_2deg_mobility_calculation.ipynb
@@ -34,7 +34,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 1,
"id": "f8068cb9-b57a-4141-a049-2bd20c4285cf",
"metadata": {},
"outputs": [],
@@ -42,12 +42,13 @@
"import numpy as np\n",
"import scipy as sc\n",
"import matplotlib.pyplot as plt\n",
- "import pandas as pd"
+ "import pandas as pd\n",
+ "#import mobilitypy as mpy_old"
]
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 2,
"id": "89f5eeaa-a049-481e-be9b-460d297a585f",
"metadata": {},
"outputs": [],
@@ -58,7 +59,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 3,
"id": "ea470300-8e85-45a2-a94a-c4489518b2de",
"metadata": {},
"outputs": [],
@@ -72,14 +73,33 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 4,
+ "id": "c71e0228-1fe1-4078-b544-eef29da56334",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "['/local/MyGitHub/mobilitypy/tutorials/../mobilitypy']\n"
+ ]
+ }
+ ],
+ "source": [
+ "import mobilitypy\n",
+ "print(mobilitypy.__path__)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
"id": "2bddf97e-0bde-4b7e-aeea-827e2bd52b7d",
"metadata": {},
"outputs": [],
"source": [
"save_figure_dir = os.path.join(mobilitypy_tutorial_path,'../imgs')\n",
"save_file_name = 'mobilities'\n",
- "savefigure = True\n",
+ "savefigure = False\n",
"fig_dpi = 75"
]
},
@@ -93,7 +113,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 6,
"id": "6fc041c7-180f-4a4d-8b36-72108cbc65eb",
"metadata": {
"scrolled": true
@@ -128,7 +148,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 7,
"id": "be88c1aa-5795-4d7a-8959-271bc69e16f9",
"metadata": {},
"outputs": [],
@@ -139,7 +159,7 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 8,
"id": "ef4a1498-1052-4369-96f7-a71b7a374fe9",
"metadata": {
"scrolled": true
@@ -162,17 +182,222 @@
},
{
"cell_type": "code",
- "execution_count": null,
- "id": "c4139416-6a71-457b-b765-0923ba252a04",
+ "execution_count": 10,
+ "id": "e59882f2-793f-4475-b9a2-eb80ee31dfa8",
"metadata": {},
- "outputs": [],
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "\n",
+ "\n",
+ "
\n",
+ " \n",
+ " \n",
+ " | \n",
+ " comp | \n",
+ " AD | \n",
+ " IFR | \n",
+ " DIS | \n",
+ " POP | \n",
+ " AP | \n",
+ " DP | \n",
+ " PE | \n",
+ " TOT | \n",
+ "
\n",
+ " \n",
+ " \n",
+ " \n",
+ " | 0 | \n",
+ " 0.000 | \n",
+ " NaN | \n",
+ " 29521.190222 | \n",
+ " 52086.338699 | \n",
+ " 2098.639802 | \n",
+ " 6837.793042 | \n",
+ " 9963.126580 | \n",
+ " 21797.928689 | \n",
+ " 1479.688333 | \n",
+ "
\n",
+ " \n",
+ " | 1 | \n",
+ " 0.010 | \n",
+ " 18850.521227 | \n",
+ " 29292.522316 | \n",
+ " 51812.142657 | \n",
+ " 2084.447468 | \n",
+ " 6728.944787 | \n",
+ " 9847.621505 | \n",
+ " 21247.505719 | \n",
+ " 1360.834930 | \n",
+ "
\n",
+ " \n",
+ " | 2 | \n",
+ " 0.020 | \n",
+ " 8990.041088 | \n",
+ " 29067.232583 | \n",
+ " 51540.939329 | \n",
+ " 2070.432139 | \n",
+ " 6622.200800 | \n",
+ " 9733.699566 | \n",
+ " 20716.226458 | \n",
+ " 1251.505865 | \n",
+ "
\n",
+ " \n",
+ " | 3 | \n",
+ " 0.030 | \n",
+ " 5726.796516 | \n",
+ " 28845.251985 | \n",
+ " 51272.679348 | \n",
+ " 2056.590558 | \n",
+ " 6517.512743 | \n",
+ " 9621.329262 | \n",
+ " 20203.235495 | \n",
+ " 1151.458962 | \n",
+ "
\n",
+ " \n",
+ " | 4 | \n",
+ " 0.040 | \n",
+ " 4111.046923 | \n",
+ " 28626.513277 | \n",
+ " 51007.314418 | \n",
+ " 2042.919542 | \n",
+ " 6414.833542 | \n",
+ " 9510.479896 | \n",
+ " 19707.724481 | \n",
+ " 1060.255427 | \n",
+ "
\n",
+ " \n",
+ " | ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ " ... | \n",
+ "
\n",
+ " \n",
+ " | 96 | \n",
+ " 0.960 | \n",
+ " 614.753586 | \n",
+ " 16864.012614 | \n",
+ " 34735.829977 | \n",
+ " 1244.544507 | \n",
+ " 1766.446133 | \n",
+ " 3283.933076 | \n",
+ " 3822.695744 | \n",
+ " 324.215335 | \n",
+ "
\n",
+ " \n",
+ " | 97 | \n",
+ " 0.970 | \n",
+ " 811.137366 | \n",
+ " 16790.590013 | \n",
+ " 34617.203351 | \n",
+ " 1238.999471 | \n",
+ " 1743.685151 | \n",
+ " 3242.459121 | \n",
+ " 3772.301849 | \n",
+ " 370.112358 | \n",
+ "
\n",
+ " \n",
+ " | 98 | \n",
+ " 0.980 | \n",
+ " 1204.661497 | \n",
+ " 16717.862515 | \n",
+ " 34499.401594 | \n",
+ " 1233.496525 | \n",
+ " 1721.216892 | \n",
+ " 3201.324328 | \n",
+ " 3722.819965 | \n",
+ " 432.788241 | \n",
+ "
\n",
+ " \n",
+ " | 99 | \n",
+ " 0.990 | \n",
+ " 2386.712137 | \n",
+ " 16645.820966 | \n",
+ " 34382.415735 | \n",
+ " 1228.035157 | \n",
+ " 1699.035788 | \n",
+ " 3160.524296 | \n",
+ " 3674.229295 | \n",
+ " 523.279595 | \n",
+ "
\n",
+ " \n",
+ " | 100 | \n",
+ " 1.000 | \n",
+ " NaN | \n",
+ " 16574.456364 | \n",
+ " 34266.236929 | \n",
+ " 1222.614867 | \n",
+ " 1677.136366 | \n",
+ " 3120.054694 | \n",
+ " 3626.509617 | \n",
+ " 665.030451 | \n",
+ "
\n",
+ " \n",
+ "
\n",
+ "
101 rows × 9 columns
\n",
+ "