Abstract

This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.

Abstract

This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.

Abstract

This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.

Abstract

This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra computes electronic and thermoelectric transport coefficients such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility for semiconductor materials, including unipolar and bipolar materials. The code uses computed full bands and relevant scattering parameters as inputs and considers single-crystal materials in 3D and 2D. The present version includes elastic acoustic-phonon scattering, inelastic non-polar optical-phonon scattering, polar-phonon scattering, ionized-dopant scattering, and alloy scattering. The simulation output also includes relaxation times and mean-free-paths. ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, and experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.