Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session Z60: Modeling and Simulation of 2D Materials and Devices
11:30 AM–2:18 PM,
Friday, March 18, 2022
Room: Hyatt Regency Hotel -DuSable C
Sponsoring
Unit:
DMP
Chair: Michele Pizzochero, Harvard
Abstract: Z60.00004 : Ab initio calculations of exciton-phonon coupling in semiconducting systems*
12:06 PM–12:18 PM
Presenter:
Jacopo Simoni
(Lawrence Berkeley National Laboratory)
Authors:
Jacopo Simoni
(Lawrence Berkeley National Laboratory)
Liang Tan
(Lawrence Berkeley National Laboratory)
Vsevolod M Ivanov
(Lawrence Berkeley National Lab)
Collaboration:
Jacopo Simoni
scattering of excitonic states with phonons, contributing to the degradation
of optoelectronic performance. In this work we report a study of the calculation of exciton lifetimes in transition metal dichalcogenides (TMD) and
other band gap systems. TMD, in particular, are characterized by strong
Coulombic interactions, and as a consequence low screening coefficients.
That gives rise to tightly bound excitons that dominate the optical properties of the material. Phonon-induced interactions between bright and dark
excitonic states influence the coherence times of these systems. By using
a combination of density functional theory and many body perturbation
theory we can extract exciton lifetimes, and phonon linewidths for these
materials.
* This work was supported by the Molecular Foundry, a DOE Office ofScience User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This researchused resources of the National Energy Research Scientific Computing Center(NERSC), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under ContractNo. DE-AC02-05CH11231.
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