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Magnetotransport in semiconductors and two-dimensional materials from first principles

Desai, Dhruv C. and Zviazhynski, Bahdan and Zhou, Jin-Jian and Bernardi, Marco (2021) Magnetotransport in semiconductors and two-dimensional materials from first principles. Physical Review B, 103 (16). Art. No. L161103. ISSN 2469-9950. doi:10.1103/PhysRevB.103.L161103.

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We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and takes spin-orbit coupling into account. We apply our method to various semiconductors (Si and GaAs) and two-dimensional (2D) materials (graphene) as representative case studies. The magnetoresistance, Hall mobility, and Hall factor in Si and GaAs are in very good agreement with experiments. In graphene, our method predicts a large magnetoresistance, consistent with experiments. Analysis of the steady-state electron occupations in graphene shows the dominant role of optical phonon scattering and the breaking of the relaxation time approximation. Our paper provides a detailed understanding of the microscopic mechanisms governing magnetotransport coefficients, establishing the BTE in a magnetic field as a broadly applicable first-principles tool to investigate transport in semiconductors and 2D materials.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Zviazhynski, Bahdan0000-0002-3862-8093
Zhou, Jin-Jian0000-0002-1182-9186
Bernardi, Marco0000-0001-7289-9666
Additional Information:© 2021 American Physical Society. Received 19 January 2021; revised 22 March 2021; accepted 23 March 2021; published 7 April 2021. This work was supported by the National Science Foundation under Grant No. DMR-1750613. J.-J.Z. acknowledges partial support from the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, as follows: The development of some computational methods employed in this work was supported through the Office of Science of the US Department of Energy under Award No. DE-SC0004993. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231.
Funding AgencyGrant Number
Joint Center for Artificial Photosynthesis (JCAP)UNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:16
Record Number:CaltechAUTHORS:20210210-082533037
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107980
Deposited By: Tony Diaz
Deposited On:10 Feb 2021 17:25
Last Modified:21 Apr 2021 16:57

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