Journal
PHYSICAL REVIEW LETTERS
Volume 111, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.111.216805
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Funding
- NSF [DGE 1106400, DMR10-1006184]
- Office of Naval Research under the MURI program
- Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-05CH11231]
- Simons Foundation Fellowship in Theoretical Physics
- Office of Science of the U.S. Department of Energy
- Direct For Mathematical & Physical Scien [1006184] Funding Source: National Science Foundation
- Division Of Materials Research [1006184] Funding Source: National Science Foundation
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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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