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

Liu, Te -Huan; Zhou, Jiawei; Liao, Bolin; Singh, David J.; Chen, Gang

doi:10.1103/PhysRevB.95.075206

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

Journal Article · Thu Feb 16 00:00:00 EST 2017 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.95.075206· OSTI ID:1388462

Liu, Te -Huan ^[1]; Zhou, Jiawei ^[1]; Liao, Bolin ^[1]; Singh, David J. ^[2]; Chen, Gang ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of Missouri, Columbia, MO (United States)

We present a first-principles framework to investigate the electron scattering channels and transport properties for polar materials by combining the exact solution of the linearized electron-phonon (e-ph) Boltzmann transport equation in its integral-differential form associated with the e-ph coupling matrices obtained from the 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 it makes a significant contribution to mobility. Furthermore, we achieved good agreement with experimental data for the mobility, and we identified that electrons with mean free paths between 130 and 210 nm provide the dominant contribution to the electron transport at 300 K. As a result, such information provides a deeper understanding of the electron transport in GaAs, and the presented framework can be readily applied to other polar materials.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1388462

Alternate ID(s):: OSTI ID: 1344135

Journal Information:: Physical Review B, Vol. 95, Issue 7; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 122 works

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

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