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 e V.
作者
Xin-Chao Yang
Qun Wei
Mei-Guang Zhang
Ming-Wei Hu
Lin-Qian Li
Xuan-Min Zhu
杨鑫超;魏群;张美光;胡明玮;李林茜;朱轩民(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)
基金
supported by the National Natural Science Foundation of China(Grant Nos.11965005 and 11964026)
the 111 Project,China(Grant No.B17035)
the Natural Science Basic Research Plan in Shaanxi Province of China(Grant Nos.2020JM-186 and 2020JM-621)
the Fundamental Research Funds for the Central Universities,China。
