Thermodynamics of H-T phase transition in MoS2 single layer

Molybdenum disulfide is a title compound among the layered metal dichalcogenides, being a prominent tribological agent and vital platform for catalysts. The properties of a MoS2 layer can vary widely, depending upon polymorphic composition. Here, using the density-functional theory calculations, the...

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Bibliographic Details
Published inNanosystems : Physics, Chemistry, Mathematics Vol. 10; no. 4; pp. 420 - 427
Main Authors Popov, I.S., Enyashin, A.N.
Format Journal Article
LanguageEnglish
Published St. Petersburg St. Petersburg National Research University of Information Technologies, Mechanics and Optics 01.08.2019
Subjects
Density functional theory
Molybdenum disulfide
Phase transitions
Potential energy
Structural stability
Tribology
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Summary:Molybdenum disulfide is a title compound among the layered metal dichalcogenides, being a prominent tribological agent and vital platform for catalysts. The properties of a MoS2 layer can vary widely, depending upon polymorphic composition. Here, using the density-functional theory calculations, the potential energy surfaces for polymorphic H- and T-MoS2 layers are mapped. While the energy barriers for H→T and T(T')→H transitions are found to be in fair agreement with previous studies which employed the nudged elastic band method, the bird's-eye view at the energy landscape of MoS2 layer has disclosed the as-yet undescribed energy plateau attributed to an intermediate - square lattice of MoS2 layer (S-MoS2). The stability, structural and electronic properties of S-MoS2 are discussed in comparison with those for H- and T-MoS2 layers.
ISSN:2220-8054
2305-7971
DOI:10.17586/2220-8054-2019-10-4-420-427