Optical spectra of 2D monolayers from time-dependent density functional theory
Author:
Affiliation:
1. Laboratoire de Physique Théorique
2. Université de Toulouse
3. CNRS
4. UPS
5. France
6. Laboratoire de Chimie et Physique Quantiques
Abstract
Our recently developed pure Kohn–Sham approach for the calculation of optical spectra is applied to the challenging case of 2D monolayers. Our protocol yields a qualitatively good optical spectrum for h-BN, whereas improvements are needed for MoS2.
Funder
Agence Nationale de la Recherche
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00073F
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