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 a...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.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.11965005 and 11964026)the 111 Project,China(Grant No.B17035)+1 种基金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。
文摘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.
