Тип публикации: статья из журнала

Год издания: 2024

Идентификатор DOI: 10.3897/j.moem.10.3.135986

Ключевые слова: superatomic 2D materials, atomic and electronic structure, ab initio calculations, band gap, atomic charges, effective masses

Аннотация: The design of two-dimensional superatomic materials, which form their atomic structures through covalently bonded clusters with variable chemical compositions, will enable the development of new materials with promised electronic properties that are beneficial for modern nanoelectronics. This paper presents ab initio calculations of the atomic and electronic structures of both bulk and 2D Re₆Se₈Cl₂. The calculations were carried out using density functional theory, incorporating noncollinear spin density and the pseudopotential method. The results include data on the atomic structure, band gap value, formation energy of the Re₆Se₈Cl₂ 2D layer, and the redistribution of atomic charges within the structures. The differences in effective masses for electrons and holes in the two-dimensional and bulk Re₆Se₈Cl₂ materials are demonstrated, along with an explanation of how these differences impact their transport properties. The findings are expected to be of great significance for the design, synthesis, and implementation of new two-dimensional superatomic materials with controlled properties in modern nanoelectronics.

Журнал: Modern Electronic Materials

Выпуск журнала: Т. 10, № 3

Номера страниц: 153-157

ISSN журнала: 24522449

Место издания: Москва

Издатель: Национальный исследовательский технологический университет "МИСИС"

• Chibisov A.N. (Computing Center, Far Eastern Branch of the Russian Academy of Sciences)
• Smotrova D.M. (Computing Center, Far Eastern Branch of the Russian Academy of Sciences)
• Chibisova M.A. (Computing Center, Far Eastern Branch of the Russian Academy of Sciences)
• Fedorov A.S. (Kirensky Institute of Physics, Federal Research Center KSC Siberian Branch Russian Academy of Sciences)

• Ядро РИНЦ (eLIBRARY.RU)