Article (Scientific journals)
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3
Torun, Engin; Sahin, H.; Chavez, A. et al.
2018In Physical Review. B, Condensed Matter, 98, p. 075419
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Keywords :
excitons; trions; ab-initio many body perturbation theory
Abstract :
[en] We explore the electronic and the optical properties of monolayer TiS3, which shows in-plane anisotropy and is composed of a chain-like structure along one of the lattice directions. Together with its robust direct band gap, which changes very slightly with stacking order and with the thickness of the sample, the anisotropic physical prop- erties of TiS3 make the material very attractive for various device applications. In this study, we present a detailed investigation on the effect of the crystal anisotropy on the excitons and the trions of the TiS3 monolayer. We use many-body perturbation theory to calculate the absorption spectrum of anisotropic TiS3 monolayer by solving the Bethe-Salpeter equation. In parallel, we implement and use a Wannier-Mott model for the excitons that takes into account the anisotropic effective masses and Coulomb screening, which are obtained from ab initio calculations. This model is then extended for the investigation of trion states of monolayer TiS3. Our calculations indicate that the absorption spectrum of monolayer TiS3 drastically depends on the polarization of the incoming light, which excites different excitons with distinct binding energies. In addition, the binding energies of positively and the negatively charged trions are observed to be distinct and they exhibit an anisotropic probability density distribution.
Disciplines :
Physics
Author, co-author :
Torun, Engin ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit ; University of Antwerp, Belgium > Department of Physics
Sahin, H.;  Izmir Institute of Technology, 35430 Izmir, Turkey > Department of Photonics
Chavez, A.;  Universidade Federal do Ceará, Campus do Pici, CP 6030, CEP 60455-900, Fortaleza, Ceará, Brazil > Departamento de Física ; Columbia University, USA > Department of Chemistry
Wirtz, Ludger ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Peeters, François;  University of Antwerp, Belgium > Department of Physics
External co-authors :
yes
Language :
English
Title :
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3
Publication date :
August 2018
Journal title :
Physical Review. B, Condensed Matter
ISSN :
1095-3795
Publisher :
American Physical Society, New York, United States - Maryland
Volume :
98
Pages :
075419
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
FnR Project :
FNR7490149 - 20 Electric Transport And Superconductivity In Transition Metal Dichalcogenides Nanolayers, 2013 (01/02/2014-31/01/2019) - Ludger Wirtz
Funders :
FNR - Fonds National de la Recherche [LU]
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