First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs

TL;DR

This paper introduces a first-principles mode-by-mode analysis framework for electron-phonon scattering in GaAs, revealing detailed scattering mechanisms and mean free path contributions, with results aligning well with experimental mobility data.

Contribution

The work develops a parameter-free, first-principles method combining Boltzmann transport and Wannier interpolation to analyze electron-phonon interactions in polar materials.

Findings

Piezoelectric scattering is comparable to deformation-potential scattering in GaAs.

Electrons with mean free paths of 130-210 nm dominate transport at 300 K.

Good agreement with experimental mobility data.

Abstract

We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its integral-differential form associated with the e-ph coupling matrices obtained from polar Wannier interpolation scheme. No ad hoc parameter is required throughout this calculation, and GaAs, a well-studied polar material, is used as an example to demonstrate this method. In this work, the long-range and short-range contributions as well as the intravalley and intervalley transitions in the e-ph interactions (EPIs) have been quantitatively addressed. Promoted by such mode-by-mode analysis, we find that in GaAs, the piezoelectric scattering is comparable to deformation-potential scattering for electron scatterings by acoustic phonons in EPI even at room temperature and makes a significant contribution to mobility. Furthermore, we achieved good agreements with experimental data for the mobility, and identified that electrons with mean free paths between 130 and 210 nm contribute dominantly to the electron transport at 300 K. Such information provides deeper understandings on the electron transport in GaAs, and the presented framework can be readily applied to other polar materials.