Temperature effect on optical spectra of monolayer molybdenum disulfide

• DOI: 10.1063/1.4878098
• Publication Date: 2014-05-16T00:30:39Z
• Authors: Ryan Soklaski; Yufeng Liang; Li Yang
• Keywords: Molybdenum disulfide; Trion

Recently, measured optical absorption and photoluminescence spectra reveal substantial frequency shifts of both exciton 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 by incorporating thermal expansion effect. Studying temperature effects in MoS2 crucial for rectifying results available experiments with previous predictions zero-temperature-limit simulations. Moreover, our estimated coefficient less than that bulk counterpart tracking spectra. This may serve a convenient way estimate coefficients general two-dimensional chalcogenides.