Тип публикации: статья из журнала
Год издания: 2020
Идентификатор DOI: 10.1016/j.jpcs.2019.109219
Ключевые слова: Allotrope, DFT, Phonon, Shockley–Queisser limit, Silicon
Аннотация: In the present study, the unit cell parameters and atomic coordinates are 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 structureПоказать полностьюs. 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 is calculated for allotrope Si(oP32). © 2019 Elsevier Ltd
Журнал: Journal of Physics and Chemistry of Solids
Выпуск журнала: Vol. 137
Номера страниц: 109219
ISSN журнала: 00223697
Издатель: Elsevier Ltd