New candidate to reach Shockley–Queisser limit: the DFT study of orthorhombic silicon allotrope Si(oP32)
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https://www.sciencedirect.com/science/article/pii/S0022369719319328https://elib.sfu-kras.ru/handle/2311/142971
Автор:
Oreshonkov, A. S.
Roginskii, E. M.
Atuchin, V. V.
Коллективный автор:
Инженерно-строительный институт
Кафедра проектирования зданий и экспертизы недвижимости
Дата:
2020-02Журнал:
Journal of Physics and Chemistry of SolidsКвартиль журнала в Scopus:
Q2Квартиль журнала в Web of Science:
Q2Библиографическое описание:
Oreshonkov, A. S. New candidate to reach Shockley–Queisser limit: the DFT study of orthorhombic silicon allotrope Si(oP32) [Текст] / A. S. Oreshonkov, E. M. Roginskii, V. V. Atuchin // Journal of Physics and Chemistry of Solids. — 2020. — Т. 137. — С. 109219Аннотация:
In the present study, the unit cell parameters and atomic coordinates were predicted for the Pbcm orthorhombic structure of Si(oP32) modification. This new allotrope of silicon is mechanically stable and stable with respect to the phonon states. The electronic structure of Si(oP32) is calculated for LDA and HSE06 optimized structures. The band gap value Eg = 1.361 eV predicted for Si(oP32) is extremely close to the Shockley–Queisser limit and it indicates that the Si(oP32) modification is a promising material for efficient solar cells. The frequencies of Raman and Infrared active vibrations have been calculated for allotrope Si(oP32).