Solid-state reaction as a mechanism of 1T ↔ 2H transformation in MoS2 monolayers
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 28 vom: 30. Okt., Seite 2131-4 |
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| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT periodic method MoS2 monolayers polymorphic phase transitions solid-state reaction |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. 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 |
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| Beschreibung: | Date Completed 18.12.2015 Date Revised 29.09.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24188 |