Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session N68: Probing Charge, Heat and Energy Transport at the Nanoscale
11:30 AM–2:30 PM,
Wednesday, March 16, 2022
Room: Hyatt Regency Hotel -Hyde Park B
Sponsoring
Unit:
DMP
Chair: Diana Qiu, Yale University
Abstract: N68.00008 : Exciton-phonon dephasing and linewidth from first-principles in monolayer MoS2*
1:18 PM–1:30 PM
Presenter:
Yang-hao Chan
(Lawrence Berkeley National Laboratory)
Authors:
Yang-hao Chan
(Lawrence Berkeley National Laboratory)
Jonah B Haber
(University of California, Berkeley)
Mit H Naik
(University of California, Berkeley)
Jeffrey B Neaton
(Lawrence Berkeley National Laboratory)
Diana Y Qiu
(Yale University)
Felipe H da Jornada
(Stanford University)
Steven G Louie
(University of California, Berkeley)
Exciton-phonon interactions dominate the temperature dependence of the absorption and luminescence spectrum and determines exciton transfer rates (on fs to ps time scales) in many materials. However, the direct experimental measurement of exciton-phonon interaction is challenging and often subjects to interpretation based on parameterized model Hamiltonians. We apply here a first-principles approach to study exciton-phonon coupling in monolayer MoS2 and shows the highly selective nature of exciton-phonon coupling due to the internal spin structure of excitons, which leads to a surprisingly long lifetime of the lowest energy bright A exciton. Moreover, we show that interference terms due to off-diagonal exciton-phonon matrix elements, which have thus far been neglected in first-principles studies, are critical for the description of dephasing mechanisms, and once accounted for, yield exciton linewidths in excellent agreement with experiment.
*This work was supported by the Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM), which is funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05CH11231. Y.H.C. acknowledges support by the Ministry of Science and Technology, National Center for Theoretical Sciences (Grant No. 110-2124-M-002-012 and 110-2112-M-001-018 -MY3).
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