najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2019-10-4-420-427najo-516Research ArticlePHYSICSФИЗИКАThermodynamics of H–T phase transition in MoS2 single layerPopovI. S.

Ekaterinburg

popov@ihim.uran.ruEnyashinA. N.

Ekaterinburg

Institute of Solid State Chemistry UB RASRussian Federation201905082025104420–427Copyright © Popov I.S., Enyashin A.N., 20252025Popov I.S., Enyashin A.N.Popov I.S., Enyashin A.N.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/516

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

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The authors declare that there are no conflicts of interest present.