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Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

Jhalani, Vatsal A. and Zhou, Jin-Jian and Park, Jinsoo and Dreyer, Cyrus E. and Bernardi, Marco (2020) Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN. Physical Review Letters, 125 (13). Art. No. 136602. ISSN 0031-9007. doi:10.1103/PhysRevLett.125.136602.

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First-principles calculations of e−ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) e−ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range e−ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range e−ph interaction due to dynamical quadrupoles, and apply this framework to investigate e−ph interactions and the carrier mobility in the PE material wurtzite GaN. We show that the quadrupole contribution is essential to obtain accurate e−ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing e−ph interactions for acoustic modes from first principles, and enables studies of e−ph coupling and charge transport in PE materials.

Item Type:Article
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URLURL TypeDescription Paper
Jhalani, Vatsal A.0000-0003-0866-0858
Zhou, Jin-Jian0000-0002-1182-9186
Park, Jinsoo0000-0002-1763-5788
Bernardi, Marco0000-0001-7289-9666
Additional Information:© 2020 American Physical Society. Received 20 February 2020; accepted 27 August 2020; published 21 September 2020. V. J. thanks the Resnick Sustainability Institute at Caltech for fellowship support. J. P. acknowledges support by the Korea Foundation for Advanced Studies. This work was supported by the National Science Foundation under Grants No. DMR-1750613 for theory development and No. ACI-1642443 for code development. 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 U.S. Department of Energy under Award No. DE-SC0004993. C. E. D. acknowledges support from the National Science Foundation under Grant No. DMR-1918455. The Flatiron Institute is a division of the Simons Foundation. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Group:JCAP, Resnick Sustainability Institute
Funding AgencyGrant Number
Resnick Sustainability InstituteUNSPECIFIED
Korea Foundation for Advanced StudiesUNSPECIFIED
Joint Center for Artificial Photosynthesis (JCAP)UNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Simons FoundationUNSPECIFIED
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:13
Record Number:CaltechAUTHORS:20200420-112051827
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102655
Deposited By: Tony Diaz
Deposited On:20 Apr 2020 18:44
Last Modified:16 Nov 2021 18:14

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