Ab initio Electron Mobility and Polar Phonon Scattering in GaAs

By Jin-Jian Zhou, Marco Bernardi. 2016

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In polar semiconductors and oxides, the long-range nature of the electron-phonon (e−ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the e−ph relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where by using the Boltzmann equation with state-dependent RTs, we compute mobilities in excellent agreement with experiment at 250–500K. The e−ph RTs and the phonon contributions to intravalley and intervalley e−ph scattering are also analyzed. Our work enables efficient ab initio computations of transport and carrier dynamics in polar materials.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9d8ba1a487ea71b240218110dd99acfe1164415b