A new direct band gap silicon allotrope o-Si32

Silicon is a preferred material in solar cells, and most of silicon allotropes have an indirect band gap. Therefore, it is important to find new direct band gap silicon. In the present work, a new direct band gap silicon allotrope of o -Si32 is discovered. The elastic constants, elastic anisotropy,...

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Published inChinese physics B Vol. 31; no. 2; pp. 26104 - 584
Main Authors Yang, Xin-Chao, Wei, Qun, Zhang, Mei-Guang, Hu, Ming-Wei, Li, Lin-Qian, Zhu, Xuan-Min
Format Journal Article
LanguageEnglish
Published Chinese Physical Society and IOP Publishing Ltd 01.01.2022
School of Physics and Optoelectronic Engineering,Xidian University,Xi'an 710071,China%College of Physics and Optoelectronic Technology,Baoji University of Arts and Sciences,Baoji 721016,China%School of Information,Guizhou University of Finance and Economics,Guiyang 550025,China
Subjects
elastic anisotropy
first-principles calculation
silicon
elastic anisotropy
first-principles calculation
silicon
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Summary:Silicon is a preferred material in solar cells, and most of silicon allotropes have an indirect band gap. Therefore, it is important to find new direct band gap silicon. In the present work, a new direct band gap silicon allotrope of o -Si32 is discovered. The elastic constants, elastic anisotropy, phonon spectra, and electronic structure of o -Si32 are obtained using first-principles calculations. The results show that o -Si32 is mechanically and dynamically stable and is a direct semiconductor material with a band gap of 1.261 eV.
ISSN:1674-1056
DOI:10.1088/1674-1056/ac11db