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Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves

Maliyov, Ivan and Park, Jinsoo and Bernardi, Marco (2021) Ab initio electron dynamics in high electric fields: Accurate prediction of velocity-field curves. Physical Review B, 104 (10). Art. No. L100303. ISSN 2469-9950. doi:10.1103/PhysRevB.104.L100303.

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Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field electron dynamics remain elusive due to a lack of accurate and broadly applicable methods. Here, we develop an efficient approach to solve the real-time Boltzmann transport equation with both the electric field term and ab initio electron-phonon collisions. These simulations provide field-dependent electronic distributions in the time domain, allowing us to investigate both transient and steady-state transport in electric fields ranging from low to high (>10 kV/cm). The broad capabilities of our approach are shown by computing nonequilibrium electron occupations and velocity-field curves in Si, GaAs, and graphene, obtaining results in quantitative agreement with experiment. Our approach sheds light on microscopic details of transport in high electric fields, including the dominant scattering mechanisms and valley occupation dynamics. Our results demonstrate quantitatively accurate calculations of electron dynamics in low to high electric fields, with broad application to power and micro-electronics, optoelectronics, and sensing.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Maliyov, Ivan0000-0003-4130-6033
Park, Jinsoo0000-0002-1763-5788
Bernardi, Marco0000-0001-7289-9666
Additional Information:© 2021 American Physical Society. Received 29 June 2021; revised 19 August 2021; accepted 1 September 2021; published 17 September 2021. I.M. acknowledges support from the Liquid Sunlight Alliance, which is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0021266. J.P. acknowledges support from the Korea Foundation for Advanced Studies. This letter 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.
Group:Liquid Sunlight Alliance
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0021266
Korea Foundation for Advanced StudiesUNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:10
Record Number:CaltechAUTHORS:20210907-203710677
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:110747
Deposited By: Tony Diaz
Deposited On:08 Sep 2021 15:44
Last Modified:17 Sep 2021 23:05

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