Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
Abstract
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.
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.Attached Files
Published - PhysRevLett.125.136602.pdf
Submitted - 2002.08351.pdf
Supplemental Material - SuppInfo.pdf
Files
Additional details
- Eprint ID
- 102655
- Resolver ID
- CaltechAUTHORS:20200420-112051827
- Resnick Sustainability Institute
- Korea Foundation for Advanced Studies
- NSF
- DMR-1750613
- NSF
- ACI-1642443
- Joint Center for Artificial Photosynthesis (JCAP)
- Department of Energy (DOE)
- DE-SC0004993
- NSF
- DMR-1918455
- Simons Foundation
- Department of Energy (DOE)
- DE-AC02-05CH11231
- Created
-
2020-04-20Created from EPrint's datestamp field
- Updated
-
2021-11-16Created from EPrint's last_modified field
- Caltech groups
- JCAP, Resnick Sustainability Institute