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Database of 2D hybrid perovskite materials: open-access collection of crystal structures, band gaps and atomic partial charges predicted by machine learningстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 28 октября 2020 г.
- Авторы: Marchenko Ekaterina I., Fateev Sergey A., Petrov Andrey A., Korolev Vadim V., Mitrofanov Artem, Petrov Andrey V., Goodilin Eugene A., Tarasov Alexey B.
- Журнал: Chemistry of Materials
- Том: 32
- Номер: 17
- Год издания: 2020
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Первая страница: 7383
- Последняя страница: 7388
- Номер статьи: acs.chemmater.0c02290
- DOI: 10.1021/acs.chemmater.0c02290
- Аннотация: We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic cations, 10 metals (Pb, Sn, Bi, Cd, Cu, Fe, Ge, Mn, Pd, Sb) and 3 halogens (I, Br, Cl) known so far and will be regularly updated. The database contains a geometrical and crystal chemical analysis of the structures, which are useful to reveal quantitative structure-property relationships for this class of compounds. We show that the penetration depth of spacer organic cation into the inorganic layer and M-X-M bond angles increase in the number of inorganic layers (n). The machine learning model is developed and trained on the database, for the prediction of a band gap with accuracy within 0.1 eV. Another machine learning model is trained for the prediction of atomic partial charges with accuracy within 0.01 e. We show that the predicted values of band gaps decrease with an increase of the n and with an increase of M-X-M angles for single-layered perovskites. In general, the proposed database and machine learning models are shown to be useful tools for the rational design of new 2D hybrid perovskite materials.
- Добавил в систему: Тарасов Алексей Борисович