Journal
APPLIED PHYSICS LETTERS
Volume 104, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4878098
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Funding
- NSF [DMR-1207141]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1207141] Funding Source: National Science Foundation
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Recently, measured optical absorption and photoluminescence spectra reveal substantial frequency shifts of both exciton and trion peaks as monolayer molybdenum disulfide, MoS2, is cooled from 363 K to 4 K. First-principles simulations using the GW-Bethe-Salpeter equation approach satisfactorily reproduce these frequency shifts by incorporating the thermal expansion effect. Studying these temperature effects in monolayer MoS2 is crucial for rectifying the results of available experiments with the previous predictions of zero-temperature-limit simulations. Moreover, our estimated thermal expansion coefficient of monolayer MoS2 is less than that of bulk counterpart by tracking the frequency shifts of the exciton peaks in optical spectra. This may serve as a convenient way to estimate thermal expansion coefficients of general two-dimensional chalcogenides. (C) 2014 AIP Publishing LLC.
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