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http://elar.urfu.ru/handle/10995/117864
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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Файл | Описание | Размер | Формат | |
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2-s2.0-85129560467.pdf | 2,04 MB | Adobe PDF | Просмотреть/Открыть |
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