Structures and phase transition of a MoS2 monolayer

M. Kan; J. Y. Wang; X. W. Li; S. H. Zhang; Y. W. Li; Y. Kawazoe; Q. Sun; P. Jena

doi:10.1021/jp4076355

Structures and phase transition of a MoS₂ monolayer

M. Kan, J. Y. Wang, X. W. Li, S. H. Zhang, Y. W. Li, Y. Kawazoe, Q. Sun, P. Jena

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

400 Citations (Scopus)

Abstract

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 MoS ₂ monolayer, but also clarified the specific conditions under which different phases are formed. The possible pathways for transitions among different phases are also discussed.

Original language	English
Pages (from-to)	1515-1522
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	3
DOIs	https://doi.org/10.1021/jp4076355
Publication status	Published - 2014 Jan 23

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AU - Zhang, S. H.

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AU - Kawazoe, Y.

AU - Sun, Q.

AU - Jena, P.

PY - 2014/1/23

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AB - 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 MoS 2 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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Structures and phase transition of a MoS₂ monolayer

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