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Solid‐state reaction as a mechanism of 1 T ↔ 2 H transformation in M o S 2 monolayers
Author(s) -
Ryzhikov Maxim R.,
Slepkov Vladimir A.,
Kozlova Svetlana G.,
Gabuda Svyatoslav P.,
Fedorov Vladimir E.
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24188
Subject(s) - monolayer , molybdenum disulfide , transition state , chemical physics , catalysis , molybdenum , exothermic reaction , materials science , reaction mechanism , chemistry , phase transition , nanoelectronics , computational chemistry , atomic physics , crystallography , nanotechnology , inorganic chemistry , thermodynamics , physics , organic chemistry , metallurgy
Monolayers of molybdenum disulfide MoS 2 are considered to be prospective materials for nanoelectronics and various catalytic processes. Since in certain conditions they undergo 1T ↔ 2H phase transitions, studying these phase changes is an urgent task. We present a DFT research of these transitions to show that they can proceed as a solid‐state reaction. Two transition states were discovered with energy barriers 1.03 and 1.40 eV. Sulfur atoms in the transition states are shown to be displaced relative to molybdenum atoms so that a tendency of one structural modification to transform into the other modification is seen. This kind of displacements agrees with electron microscopy data reported earlier. The energy parameters indicate that 1T → 2H reactions are exothermic for both transition states and can possibly proceed in a self‐sustained manner when initially activated by some external energy impact. © 2015 Wiley Periodicals, Inc.