1 School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, China; 2 College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China; 3 School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China
Abstract 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.
Fund: Project 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), and the Fundamental Research Funds for the Central Universities, China.
Xin-Chao Yang(杨鑫超), Qun Wei(魏群), Mei-Guang Zhang(张美光), Ming-Wei Hu(胡明玮), Lin-Qian Li(李林茜), and Xuan-Min Zhu(朱轩民) A new direct band gap silicon allotrope o-Si32 2022 Chin. Phys. B 31 026104
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