A new direct band gap silicon allotrope o-Si32

• 作者: Xin-Chao Yang Qun Wei Mei-Guang Zhang Ming-Wei Hu Lin-Qian Li Xuan-Min Zhu
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2022,（2）
• 所属期刊栏目: CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES
• 页码范围: 578-584
• 页数: 7页
• 语种: 英文
• DOI: 10.1088/1674-1056/ac11db

摘要

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.