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Название: On the atomic structure of two-dimensional materials with Janus structures
Авторы: Boukhvalov, D. W.
Дата публикации: 2022
Издатель: Royal Society of Chemistry
Библиографическое описание: Boukhvalov D. W. On the atomic structure of two-dimensional materials with Janus structures / D. W. Boukhvalov // Physical Chemistry Chemical Physics. — 2022. — Vol. 24. — Iss. 17. — P. 9836-9841.
Аннотация: The discrepancy between the bright theoretical projections for two-dimensional (2D) Janus structures and the lack of experimental realisation of these structures motivated us to study the effect of structural disorder on the stability of MoSSe, SnSSe, PtSSe, In2SSe and GaInSe2. The calculation results demonstrate that the difference between metal-sulfur and metal-selenium bonds makes Janus structures frustrated and less energetically favourable than less ordered allotropes of the same compounds. This result explains the difficulties encountered in the experimental fabrication of these materials. In the bulk, there is an additional contribution to the total energy from dipole-dipole interactions between layers with a Janus structure that can overcome the energetic cost of structural frustration in layers for compounds with sufficiently large dipole moments. However, the entropic contribution to the free energy decreases the favourability of the ordered Janus structure. The calculation results are used to make recommendations to enable the discovery and synthesis of 2D materials with Janus structures. © 2022 The Royal Society of Chemistry.
Ключевые слова: FREE ENERGY
INDIUM COMPOUNDS
LAYERED SEMICONDUCTORS
PLATINUM COMPOUNDS
SULFUR COMPOUNDS
TIN COMPOUNDS
CALCULATION RESULTS
DIPOLE DIPOLE INTERACTIONS
ENERGETIC COSTS
ENTROPIC CONTRIBUTIONS
EXPERIMENTAL REALIZATIONS
STRUCTURAL DISORDERS
TOTAL ENERGY
TWO-DIMENSIONAL
TWO-DIMENSIONAL MATERIALS
SELENIUM COMPOUNDS
URI: http://elar.urfu.ru/handle/10995/117864
Условия доступа: info:eu-repo/semantics/openAccess
Идентификатор SCOPUS: 85129560467
Идентификатор WOS: 000781870600001
Идентификатор PURE: 30212271
ISSN: 14639076
DOI: 10.1039/d1cp05311f
Сведения о поддержке: Ministry of Education and Science of the Russian Federation, Minobrnauka: FEUZ-2020-0060
The author acknowledged support from the Ministry of Science and Higher Education of the Russian Federation (through the basic part of the government mandate, Project No. FEUZ-2020-0060) and Jiangsu Innovative and Entrepreneurial Talents Project.
Располагается в коллекциях:Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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