Geodesic
Thermodynamics of H-T phase transition in MoS$_2$ single layer
Nanosistemy: fizika, himiâ, matematika, Tome 10 (2019) no. 4, pp. 420-427.

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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 MoS$_{2}$ layer can vary widely, depending upon polymorphic composition. Here, using the density-functional theory calculations, the potential energy surfaces for polymorphic H- and T-MoS$_{2}$ layers are mapped. While the energy barriers for H$\to$T and T(T')$\to$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 MoS$_{2}$ layer has disclosed the as-yet undescribed energy plateau attributed to an intermediate - square lattice of MoS$_{2}$ layer (S-MoS$_{2}$). The stability, structural and electronic properties of S-MoS$_{2}$ are discussed in comparison with those for H- and T-MoS$_{2}$ layers.
Keywords: layered chalcogenides, molybdenum sulfide, DFT calculations.
Mots-clés : phase transition 
@article{NANO_2019_10_4_a5,
     author = {I. S. Popov and A. N. Enyashin},
     title = {Thermodynamics of {H-T} phase transition in {MoS}$_2$ single layer},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {420--427},
     publisher = {mathdoc},
     volume = {10},
     number = {4},
     year = {2019},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2019_10_4_a5/}
}
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I. S. Popov; A. N. Enyashin. Thermodynamics of H-T phase transition in MoS$_2$ single layer. Nanosistemy: fizika, himiâ, matematika, Tome 10 (2019) no. 4, pp. 420-427. http://geodesic.mathdoc.fr/item/NANO_2019_10_4_a5/