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: G48.00002 : Electron-phonon scattering in monolayer MoS2: Multiscale machine learned deformation potential approach*
12:06 PM–12:18 PM
(Tyndall Natl Inst)
(Tyndall Natl Inst)
(University College Cork)
(Univ Coll Cork)
Transition-metal dichalcogenides, such as two dimensional (2D) MoS2 have drawn the attention of the thermoelectric community since the 2D crystal structure leads to a high Seebeck coefficient and inherently low lattice thermal conductivity in comparison to other 2D materials. Here we present multiscale first-principles and machine learned techniques to calculate electron-phonon scattering rates and thermoelectric transport coefficients in single layer MoS2. Our models can obtain the scattering rates due to each of the phonon modes, including the homopolar out-of-plane phonon mode and in-plane phonon mode due to the 2D Fröhlich interaction at reduced computational time. These models are in good agreement with brute force first principle techniques. Our results suggest that the most dominant scattering mechanism can be ascribed to the longitudinal acoustic phonon mode. The thermoelectric transport coefficients are in excellent agreement with available experimental data [1,2].
*Marie Curie Grant Agreement No. 713567 SFI PI Award 15/IA/3160.
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