title: Solid-state reaction as a mechanism of 1T ↔ 2H transformation in MoS2 monolayers.
abstract: Monolayers of molybdenum disulfide MoS2 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.
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russia.|Natural Sciences Department, Novosibirsk State University, Novosibirsk, 630090, Russia.
authors.forename: Maxim R
authors.initials: MR
authors.lastname: Ryzhikov
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russia.
authors.forename: Vladimir A
authors.initials: VA
authors.lastname: Slepkov
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russia.|Natural Sciences Department, Novosibirsk State University, Novosibirsk, 630090, Russia.
authors.forename: Svetlana G
authors.initials: SG
authors.lastname: Kozlova
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russia.
authors.forename: Svyatoslav P
authors.initials: SP
authors.lastname: Gabuda
authors.affiliation: Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russia.|Natural Sciences Department, Novosibirsk State University, Novosibirsk, 630090, Russia.
authors.forename: Vladimir E
authors.initials: VE
authors.lastname: Fedorov
keywords: DFT periodic method; MoS2 monolayers; polymorphic phase transitions; solid-state reaction