Reference : Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer...

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/10993/7661

Title :	Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2
Language :	English
Author, co-author :	Molina-Sanchez, Alejandro [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
	Sangalli, Davide [Istituto di Struttura della Materia of the National Resarch Council, Italy]
	Hummer, Kerstin [University of Vienna > Faculty of Physics > Center for Computational Materials Science]
	Marini, Andrea [Istituto di Struttura della Materia of the National Resarch Council, Italy]
	Wirtz, Ludger [niversity of Luxembourg - Physics and Materials Sciences Research Unit / Institute for Electronics, Microelectronics, and Nanotechnology (IEMN)CNRS UMR 8520]
Publication date :	8-Jul-2013
Journal title :	Physical Review. B, Condensed Matter and Materials Physics
Publisher :	American Physical Society
Peer reviewed :	Yes (verified by ORBilu)
Audience :	International
ISSN :	1098-0121
e-ISSN :	1550-235X
City :	Woodbury
Country :	NY
Abstract :	[en] We present converged ab initio calculations of the optical absorption spectra of single-layer, double-layer, and bulk MoS2. Both the quasiparticle-energy calculations (on the level of the GW approximation ) and the calculation of the absorption spectra (on the level of the Bethe-Salpeter equation) explicitly include spin-orbit coupling, using the full spinorial Kohn-Sham wave functions as input. Without excitonic effects, the absorption spectra would have the form of a step function, corresponding to the joint density of states of a parabolic band dispersion in two dimensions. This profile is deformed by a pronounced bound excitonic peak below the continuum onset. The peak is split by spin-orbit interaction in the case of single-layer and (mostly) by interlayer interaction in the case of double-layer and bulk MoS2. The resulting absorption spectra are thus very similar in the three cases, but the interpretation of the spectra is different. Differences in the spectra can be seen in the shape of the absorption spectra at 3 eV where the spectra of the single and double layers are dominated by a strongly bound exciton.
Permalink :	http://hdl.handle.net/10993/7661
DOI :	10.1103/PhysRevB.88.045412
Other URL :	http://link.aps.org/doi/10.1103/PhysRevB.88.045412

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