Journal
PHYSICAL REVIEW B
Volume 94, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.201201
Keywords
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Funding
- Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub through Office of Science of the U.S. Department of Energy [DE-SC0004993]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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 250-500 K. 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.
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