Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G48: Electrons, Phonons, Electron-Phonon Scattering, and Phononics II
11:30 AM–2:30 PM,
Tuesday, March 15, 2022
Room: McCormick Place W-471A
Sponsoring
Units:
DCOMP DMP
Chair: Feliciano Giustino, University of Texas
Abstract: G48.00013 : Efficient transport calculations in 2D materials*
2:18 PM–2:30 PM
Presenter:
Samuel Ponce
(Ecole Polytechnique Federale de Lausanne)
Authors:
Samuel Ponce
(Ecole Polytechnique Federale de Lausanne)
Miquel Royo
(Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain)
Marco Gibertini
(Dipartimento di Fisica Informatica e Matematica, Università di Modena e Reggio Emilia, Via Campi 213/a I-41125 Modena, Italy)
Massimiliano Stengel
(Autonomous University of Barcelona)
Nicola Marzari
(Ecole Polytechnique Federale de Lausanne)
In particular, we will present results for the transport properties of SnS2, MoS2, BN, and InSe monolayers within the framework of the Boltzmann transport equation [3].
These calculations require extremely fine sampling of the Brillouin Zone which is made possible at an affordable computational cost through the use of efficient Fourier-Wannier interpolation of the electron-phonon matrix elements as implemented in the EPW code (https://epw-code.org) which also includes the exact treatment of long-range 2D dipole and quadrupole contributions.
*S.P. acknowledges support from the European Unions Horizon 2020 Research and Innovation Programme, under the Marie Skłodowska-Curie Grant Agreement SELPH2D No. 839217N.M. acknowledges support from the Swiss National Science Foundation and the NCCR MARVEL
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