Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session K20: First-principles Modeling of Excited-state Phenomena in Materials VII: 2D Materials and Surfaces
8:00 AM–11:00 AM,
Wednesday, March 6, 2019
BCEC
Room: 157A
Sponsoring
Units:
DCOMP DMP
Chair: Ismaila Dabo, Pennsylvania State University
Abstract: K20.00001 : Ab initio time-dependent optical spectroscopy applied to spin and valley dynamics in monolayer transition metal dichalcogenides
8:00 AM–8:36 AM
View Presentation
Abstract
Presenter:
Alejandro Molina-Sanchez
(Institute of Materials Science, University of Valencia)
Author:
Alejandro Molina-Sanchez
(Institute of Materials Science, University of Valencia)
Ultrafast pump-probe spectroscopy measures accurately the valley dynamics, starting at the photogeneration of excitons at one valley and following the subsequent valley depolarization via intervalley and intravalley scattering. For instance, exploiting the valley selective optical selection rules and using two-colour helicity resolved pump-probe lasers, one can directly measure spin and valley dynamics and to estimate the ratio between intravalley and intervalley scattering rates. In spite of the numerous experimental data, the mechanisms of photo-generation and relaxation of the spin-valley polarization in TMDs are still heavily debated. It is in this context where time-dependent ab initio calculations are helpful to understand and predict the dynamical properties of 2D materials and to reproduce ultrafast spectroscopy experiments.
In this talk I will present our predictive and parameter-free approach to calculating ultrafast carrier dynamics in 2D materials, combining density functional theory with non-equilibrium many-body perturbation theory and including spin-orbit interaction. We calculate the photo-generation of carriers by a laser pulse, taking into account relaxation mechanisms such as electron-phonon scattering or radiative recombination, and simulate time-dependent spectroscopies like Kerr rotation, transient absorption or photoluminescence.
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