A new direct band gap silicon allotrope o-Si32 |
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| Affiliation: | 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 |
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| 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. |
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| Keywords: | first-principles calculation elastic anisotropy silicon |
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