NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2019, 10 (4), P. 420–427
Thermodynamics of H–T phase transition in MoS2 single layer
I. S. Popov – Institute of Solid State Chemistry UB RAS, Ekaterinburg, Russia; email@example.com
A. N. Enyashin – Institute of Solid State Chemistry UB RAS, Ekaterinburg, Russia
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.
Keywords: layered chalcogenides, molybdenum sulfide, phase transition, DFT calculations.
PACS 64.70.Kb, 62.20.Fe, 61.72.Bb, 61.50.Ah