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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

Anzahl der Seiten

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.88.045412

Publikationsdatum

07-2013

Peer-reviewed

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

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