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Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States

2013; American Physical Society; Volume: 111; Issue: 21 Linguagem: Inglês

10.1103/physrevlett.111.216805

1092-0145

Diana Y. Qiu, Felipe H. da Jornada, Steven G. Louie,

Chalcogenide Semiconductor Thin Films

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.