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Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2

Autor(en)
Alejandro Molina-Sanchez, Davide Sangalli, Kerstin Hummer, Andrea Marini, Ludger Wirtz
Abstrakt

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.

Organisation(en)
Computergestützte Materialphysik
Externe Organisation(en)
University of Luxembourg, Université Lille I - Sciences et Technologies, Consiglio Nazionale delle Ricerche
Journal
Physical Review B
Band
88
Anzahl der Seiten
6
ISSN
1098-0121
DOI
https://doi.org/10.1103/PhysRevB.88.045412
Publikationsdatum
07-2013
Peer-reviewed
Ja
ÖFOS 2012
103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik
Schlagwörter
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/355ce001-a730-45c6-a052-1452d3490d81