Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

TL;DR

This paper investigates the limits of ab initio methods for predicting phonon-limited carrier mobilities in semiconductors, emphasizing the importance of many-body corrections, spin-orbit coupling, and detailed scattering sampling for accuracy.

Contribution

It demonstrates that incorporating many-body quasiparticle corrections, spin-orbit effects, and fine scattering sampling enables highly accurate predictive calculations of carrier mobilities in silicon.

Findings

Achieved excellent agreement with experimental mobilities.

Identified band effective masses as critical parameters.

Provided a blueprint for future predictive transport calculations.

Abstract

We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive calculations of electron and hole mobilities require many-body quasiparticle corrections to band structures and electron-phonon matrix elements, the inclusion of spin-orbit coupling, and an extremely fine sampling of inelastic scattering processes in momentum space. By considering all these factors we obtain excellent agreement with experiment, and we identify the band effective masses as the most critical parameters to achieve predictive accuracy. Our findings set a blueprint for future calculations of carrier mobilities, and pave the way to engineering transport properties in semiconductors by design.