Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 3, Pages 1515-1522Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4076355
Keywords
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Funding
- National Natural Science Foundation of China [NSFC-21173007, 11274023]
- National Grand Fundamental Research 973 Program of China [2012CB921404]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]
- JST, CREST
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As an inorganic cousin of graphene, MoS2 monolayer has attracted considerable attention. However, a full understanding of its structure and stability is still lacking due to its dependence on experimental synthesis conditions. Using first-principle calculations combined with Boltzmann transport equation, we have extensively studied the geometry, energetics, electronic structure, optical absorption, and carrier mobility of various phases of MoS2. We have not only identified the stable phases of a MoS2 monolayer, but also clarified the specific conditions under which different phases are formed. The possible pathways for transitions among different phases are also discussed.
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