Thermodynamics of H–T phase transition in MoS2 single layer
https://doi.org/10.17586/2220-8054-2019-10-4-420-427
Abstract
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(T0)→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
Supporting agencies: The work was performed within the order from Ministry of Science and Higher Education of the Russian Federation (No. 0397-2019-0003).
About the Authors
I. S. Popov
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
A. N. Enyashin
Institute of Solid State Chemistry UB RAS
Russian Federation
Russian Federation
Ekaterinburg
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Review
For citations:
Popov I.S., Enyashin A.N. Thermodynamics of H–T phase transition in MoS2 single layer. Nanosystems: Physics, Chemistry, Mathematics. 2019;10(4):420–427. https://doi.org/10.17586/2220-8054-2019-10-4-420-427
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