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Phys Rev Lett. 2013 Nov 22;111(21):216805. Epub 2013 Nov 20.

Optical spectrum of MoS2: many-body effects and diversity of exciton states.

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1
Department of Physics, University of California at Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

Erratum in

  • Phys Rev Lett. 2015 Sep 11;115(11):119901.

Abstract

We present first-principles calculations of the optical response of monolayer molybdenum disulfide employing the GW-Bethe-Salpeter equation (GW-BSE) approach including self-energy, excitonic, and electron-phonon effects. We show that monolayer MoS2 possesses a large and diverse number of strongly bound excitonic states with novel k-space characteristics that were not previously seen experimentally or theoretically. The absorption spectrum is shown to be dominated by excitonic states with a binding energy close to 1 eV and by strong electron-phonon broadening in the visible to ultraviolet range. Our results explain recent experimental measurements and resolve inconsistencies between previous GW-BSE calculations.

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