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

Maliyov, Ivan; Park, Jinsoo; Bernardi, Marco

doi:10.1103/physrevb.104.l100303

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

Journal Article · 17 September 2021 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.104.l100303 · OSTI ID:1853753

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California Institute of Technology (CalTech), Pasadena, CA (United States); OSTI
California Institute of Technology (CalTech), Pasadena, CA (United States)

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. In this work, 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.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States); Univ. of California, Oakland, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Korea Foundation for Advanced Studies (KFAS)

Grant/Contract Number:: SC0021266; AC02-05CH11231

OSTI ID:: 1853753

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 10 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (75)

Hot Electrons in Germanium and Ohm's Law Shockley, W. Bell System Technical Journal, Vol. 30, Issue 4 https://doi.org/10.1002/j.1538-7305.1951.tb03692.x	journal	October 1951
Drift velocity of electrons and holes and associated anisotropic effects in silicon Canali, C.; Ottaviani, G.; Alberigi Quaranta, A. Journal of Physics and Chemistry of Solids, Vol. 32, Issue 8 https://doi.org/10.1016/S0022-3697(71)80137-3	journal	January 1971
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis Pizzi, Giovanni; Volja, Dmitri; Kozinsky, Boris Computer Physics Communications, Vol. 185, Issue 1 https://doi.org/10.1016/j.cpc.2013.09.015	journal	January 2014
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni Computer Physics Communications, Vol. 185, Issue 8 https://doi.org/10.1016/j.cpc.2014.05.003	journal	August 2014
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics Zhou, Jin-Jian; Park, Jinsoo; Lu, I-Te Computer Physics Communications, Vol. 264 https://doi.org/10.1016/j.cpc.2021.107970	journal	July 2021
Electronic Structure Martin, Richard M. https://doi.org/10.1017/9781108555586	book	September 2020
Nonequilibrium Lattice Dynamics in Monolayer MoS ₂ Caruso, Fabio The Journal of Physical Chemistry Letters, Vol. 12, Issue 6 https://doi.org/10.1021/acs.jpclett.0c03616	journal	February 2021
Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop Jhalani, Vatsal A.; Zhou, Jin-Jian; Bernardi, Marco Nano Letters, Vol. 17, Issue 8 https://doi.org/10.1021/acs.nanolett.7b02212	journal	July 2017
High-Field Transport and Velocity Saturation in Synthetic Monolayer MoS 2 Smithe, Kirby K. H.; English, Chris D.; Suryavanshi, Saurabh V. Nano Letters, Vol. 18, Issue 7 https://doi.org/10.1021/acs.nanolett.8b01692	journal	June 2018
Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields Jaroš, Adam; Bonab, Esmaeil Farajpour; Straka, Michal Journal of the American Chemical Society, Vol. 141, Issue 50 https://doi.org/10.1021/jacs.9b07215	journal	November 2019
High-Field Electrical and Thermal Transport in Suspended Graphene Dorgan, Vincent E.; Behnam, Ashkan; Conley, Hiram J. Nano Letters, Vol. 13, Issue 10 https://doi.org/10.1021/nl400197w	journal	February 2013
Electron–Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene Park, Cheol-Hwan; Bonini, Nicola; Sohier, Thibault Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl402696q	journal	February 2014
Current saturation in zero-bandgap, top-gated graphene field-effect transistors Meric, Inanc; Han, Melinda Y.; Young, Andrea F. Nature Nanotechnology, Vol. 3, Issue 11 https://doi.org/10.1038/nnano.2008.268	journal	September 2008
Above-bandgap voltages from ferroelectric photovoltaic devices Yang, S. Y.; Seidel, J.; Byrnes, S. J. Nature Nanotechnology, Vol. 5, Issue 2 https://doi.org/10.1038/nnano.2009.451	journal	January 2010
Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory Lee, Nien-En; Zhou, Jin-Jian; Chen, Hsiao-Yi Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15339-0	journal	March 2020
Simulations for the high‐speed response of GaN metal‐semiconductor‐metal photodetectors Joshi, R. P.; Dharamsi, A. N.; McAdoo, J. Applied Physics Letters, Vol. 64, Issue 26 https://doi.org/10.1063/1.111215	journal	June 1994
Gunn effect in field-emission phenomena Litovchenko, V.; Evtukh, A.; Yilmazoglu, O. Journal of Applied Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.1847724	journal	February 2005
Gunn oscillations in a self-switching nanodiode Xu, K. Y.; Wang, G.; Song, A. M. Applied Physics Letters, Vol. 93, Issue 23 https://doi.org/10.1063/1.3042268	journal	December 2008
High field density-functional-theory based Monte Carlo: 4H-SiC impact ionization and velocity saturation Akturk, Akin; Goldsman, Neil; Potbhare, Siddharth Journal of Applied Physics, Vol. 105, Issue 3 https://doi.org/10.1063/1.3074107	journal	February 2009
High-field transport and velocity saturation in graphene Chauhan, Jyotsna; Guo, Jing Applied Physics Letters, Vol. 95, Issue 2 https://doi.org/10.1063/1.3182740	journal	July 2009
Semiconducting and other major properties of gallium arsenide Blakemore, J. S. Journal of Applied Physics, Vol. 53, Issue 10 https://doi.org/10.1063/1.331665	journal	October 1982
Monte Carlo algorithms for collisional broadening and intracollisional field effect in semiconductor high‐field transport Reggiani, Lino; Lugli, Paolo; Jauho, Antti‐Pekka Journal of Applied Physics, Vol. 64, Issue 6 https://doi.org/10.1063/1.341545	journal	September 1988
Mobility and saturation velocity in graphene on SiO2 Dorgan, Vincent E.; Bae, Myung-Ho; Pop, Eric Applied Physics Letters, Vol. 97, Issue 8 https://doi.org/10.1063/1.3483130	journal	August 2010
Monte Carlo evaluations of degeneracy and interface roughness effects on electron transport in AlGaN–GaN heterostructures Li, T.; Joshi, R. P.; Fazi, C. Journal of Applied Physics, Vol. 88, Issue 2 https://doi.org/10.1063/1.373744	journal	July 2000
Perspective on density functional theory Burke, Kieron The Journal of Chemical Physics, Vol. 136, Issue 15 https://doi.org/10.1063/1.4704546	journal	April 2012
Efficiency droop in InGaN/GaN blue light-emitting diodes: Physical mechanisms and remedies Verzellesi, Giovanni; Saguatti, Davide; Meneghini, Matteo Journal of Applied Physics, Vol. 114, Issue 7 https://doi.org/10.1063/1.4816434	journal	August 2013
Terahertz oscillations in an In _0.53 Ga _0.47 As submicron planar Gunn diode Khalid, Ata; Dunn, G. M.; Macpherson, R. F. Journal of Applied Physics, Vol. 115, Issue 11 https://doi.org/10.1063/1.4868705	journal	March 2014
Ab initio velocity-field curves in monoclinic β-Ga ₂ O ₃ Ghosh, Krishnendu; Singisetti, Uttam Journal of Applied Physics, Vol. 122, Issue 3 https://doi.org/10.1063/1.4986174	journal	July 2017
VI. The Field-Dependence of Electron Mobility in Germanium Gunn, J. B. Journal of Electronics and Control, Vol. 2, Issue 1 https://doi.org/10.1080/00207215608937008	journal	July 1956
The intervalley transfer mechanism of negative resistivity in bulk semiconductors Butcher, P. N.; Fawcett, W. Proceedings of the Physical Society, Vol. 86, Issue 6 https://doi.org/10.1088/0370-1328/86/6/306	journal	December 1965
Velocity saturation in intrinsic graphene Shishir, R. S.; Ferry, D. K. Journal of Physics: Condensed Matter, Vol. 21, Issue 34 https://doi.org/10.1088/0953-8984/21/34/344201	journal	July 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Many-body perturbation theory calculations using the yambo code Sangalli, D.; Ferretti, A.; Miranda, H. Journal of Physics: Condensed Matter, Vol. 31, Issue 32 https://doi.org/10.1088/1361-648X/ab15d0	journal	May 2019
Electrons and Phonons Ziman, J. M. https://doi.org/10.1093/acprof:oso/9780198507796.001.0001	book	January 2001
Adiabatic density-functional perturbation theory Gonze, Xavier Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1096	journal	August 1995
Long-range quadrupole electron-phonon interaction from first principles Park, Jinsoo; Zhou, Jin-Jian; Jhalani, Vatsal A. Physical Review B, Vol. 102, Issue 12 https://doi.org/10.1103/PhysRevB.102.125203	journal	September 2020
Magnetotransport in semiconductors and two-dimensional materials from first principles Desai, Dhruv C.; Zviazhynski, Bahdan; Zhou, Jin-Jian Physical Review B, Vol. 103, Issue 16 https://doi.org/10.1103/PhysRevB.103.L161103	journal	April 2021
High-field transport in wide-band-gap semiconductors Ferry, D. K. Physical Review B, Vol. 12, Issue 6 https://doi.org/10.1103/PhysRevB.12.2361	journal	September 1975
Electron Mobility in Direct-Gap Polar Semiconductors Rode, D. L. Physical Review B, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevB.2.1012	journal	August 1970
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
Phonon dispersion relations and softening in photoexcited bismuth from first principles Murray, É. D.; Fahy, S.; Prendergast, D. Physical Review B, Vol. 75, Issue 18 https://doi.org/10.1103/PhysRevB.75.184301	journal	May 2007
Acoustic phonon scattering limited carrier mobility in two-dimensional extrinsic graphene Hwang, E. H.; Das Sarma, S. Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115449	journal	March 2008
Comparative high-field magnetotransport of the oxypnictide superconductors R FeAsO 1 − x F x ( R = La , Nd) and SmFeAsO 1 − δ Jaroszynski, J.; Riggs, Scott C.; Hunte, F. Physical Review B, Vol. 78, Issue 6 https://doi.org/10.1103/PhysRevB.78.064511	journal	August 2008
Accurate G W self-energies in a plane-wave basis using only a few empty states: Towards large systems Bruneval, Fabien; Gonze, Xavier Physical Review B, Vol. 78, Issue 8 https://doi.org/10.1103/PhysRevB.78.085125	journal	August 2008
Temperature-dependent resistivity of suspended graphene Mariani, Eros; von Oppen, Felix Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195403	journal	November 2010
High-field transport in two-dimensional graphene Fang, Tian; Konar, Aniruddha; Xing, Huili Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125450	journal	September 2011
Unraveling the acoustic electron-phonon interaction in graphene Kaasbjerg, Kristen; Thygesen, Kristian S.; Jacobsen, Karsten W. Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.165440	journal	April 2012
Strong pressure-dependent electron-phonon coupling in FeSe Mandal, Subhasish; Cohen, R. E.; Haule, K. Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.220502	journal	June 2014
Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS 2 Li, Wu Physical Review B, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevB.92.075405	journal	August 2015
Ab initio electron mobility and polar phonon scattering in GaAs Zhou, Jin-Jian; Bernardi, Marco Physical Review B, Vol. 94, Issue 20 https://doi.org/10.1103/PhysRevB.94.201201	journal	November 2016
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 Physical Review B, Vol. 95, Issue 7 https://doi.org/10.1103/PhysRevB.95.075206	journal	February 2017
First-principles study of electron and hole mobilities of Si and GaAs Ma, Jinlong; Nissimagoudar, Arun S.; Li, Wu Physical Review B, Vol. 97, Issue 4 https://doi.org/10.1103/PhysRevB.97.045201	journal	January 2018
Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A. Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115203	journal	March 2018
Magnetotransport phenomena in p -doped diamond from first principles Macheda, Francesco; Bonini, Nicola Physical Review B, Vol. 98, Issue 20 https://doi.org/10.1103/PhysRevB.98.201201	journal	November 2018
Giant Intrinsic Carrier Mobilities in Graphene and Its Bilayer Morozov, S. V.; Novoselov, K. S.; Katsnelson, M. I. Physical Review Letters, Vol. 100, Issue 1, Article No. 016602 https://doi.org/10.1103/PhysRevLett.100.016602	journal	January 2008
Limits on Charge Carrier Mobility in Suspended Graphene due to Flexural Phonons Castro, Eduardo V.; Ochoa, H.; Katsnelson, M. I. Physical Review Letters, Vol. 105, Issue 26 https://doi.org/10.1103/PhysRevLett.105.266601	journal	December 2010
Green’s-function approach to linear response in solids Baroni, Stefano; Giannozzi, Paolo; Testa, Andrea Physical Review Letters, Vol. 58, Issue 18 https://doi.org/10.1103/PhysRevLett.58.1861	journal	May 1987
High-Field Electrical Transport in Single-Wall Carbon Nanotubes Yao, Zhen; Kane, Charles L.; Dekker, Cees Physical Review Letters, Vol. 84, Issue 13, p. 2941-2944 https://doi.org/10.1103/PhysRevLett.84.2941	journal	March 2000
Spin Gunn Effect Qi, Yunong; Yu, Zhi-Gang; Flatté, Michael E. Physical Review Letters, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRevLett.96.026602	journal	January 2006
Mobility of two-dimensional materials from first principles in an accurate and automated framework Sohier, Thibault; Campi, Davide; Marzari, Nicola Physical Review Materials, Vol. 2, Issue 11 https://doi.org/10.1103/PhysRevMaterials.2.114010	journal	November 2018
Transient hot-carrier dynamics and intrinsic velocity saturation in monolayer Mo S 2 Nathawat, J.; Smithe, K. K. H.; English, C. D. Physical Review Materials, Vol. 4, Issue 1 https://doi.org/10.1103/PhysRevMaterials.4.014002	journal	January 2020
Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO 3 Zhou, Jin-Jian; Bernardi, Marco Physical Review Research, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevResearch.1.033138	journal	December 2019
Toward precise simulations of the coupled ultrafast dynamics of electrons and atomic vibrations in materials Tong, Xiao; Bernardi, Marco Physical Review Research, Vol. 3, Issue 2 https://doi.org/10.1103/PhysRevResearch.3.023072	journal	April 2021
The Monte Carlo method for the solution of charge transport in semiconductors with applications to covalent materials Jacoboni, Carlo; Reggiani, Lino Reviews of Modern Physics, Vol. 55, Issue 3 https://doi.org/10.1103/RevModPhys.55.645	journal	July 1983
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Theory of the Gunn effect Kroemer, H. Proceedings of the IEEE, Vol. 52, Issue 12 https://doi.org/10.1109/PROC.1964.3476	journal	January 1964
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
On the Construction and Comparison of Difference Schemes Strang, Gilbert SIAM Journal on Numerical Analysis, Vol. 5, Issue 3 https://doi.org/10.1137/0705041	journal	September 1968
First-principles dynamics of electrons and phonons* Bernardi, Marco The European Physical Journal B, Vol. 89, Issue 11 https://doi.org/10.1140/epjb/e2016-70399-4	journal	November 2016
Energy Relaxation Effect of Hot Electrons in GaAs Ashida, Kazumi; Inoue, Masataka; Shirafuji, Junji Journal of the Physical Society of Japan, Vol. 37, Issue 2 https://doi.org/10.1143/JPSJ.37.408	journal	August 1974
Charge Transport Phenomena Unique to Diamond Kovi, Kiran K.; Suntornwipat, Nattakarn; Majdi, Saman MRS Proceedings, Vol. 1591 https://doi.org/10.1557/opl.2014.295	journal	January 2014
Condensed Matter in a Nutshell Mahan, Gerald D. https://doi.org/10.2307/j.ctvcm4htt	book	January 2011

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

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