Based on density functional theory(DFT),a new silicon allotrope C2-Si is proposed in this work.The mechanical stability and dynamic stability of C2-Si are examined based on the elastic constants and phonon spectrum.Ac...Based on density functional theory(DFT),a new silicon allotrope C2-Si is proposed in this work.The mechanical stability and dynamic stability of C2-Si are examined based on the elastic constants and phonon spectrum.According to the ratio of bulk modulus and shear modulus,C2-Si has ductility under ambient pressure;compared with Si_(64),Si_(96),I4/mmm and h-Si6,C2-Si is less brittle.Within the Heyd-Scuseria-Ernzerhof(HSE06)hybrid functional,C2-Si is an indirect narrow band gap semiconductor,and the band gap of C2-Si is only 0.716 eV,which is approximately two-thirds of c-Si.The ratios of the maximum and minimum values of the Young’s modulus,shear modulus and Poisson’s ratio in their 3D spatial distributions for C2-Si are determined to characterize the anisotropy.In addition,the anisotropy in different crystal planes is also investigated via 2D representations of the Young’s modulus,shear modulus,and Poisson’s ratio.Among more than ten silicon allotropes,C2-Si has the strongest absorption ability for visible light.展开更多
基金supported by the National Natural Science Foundation of China(No.61804120 and No.61901162)the China Postdoctoral Science Foundation(No.2019TQ0243 and No.2019M663646)+3 种基金the Key Scientific Research Plan of Education Department of Shaanxi Provincial Government(Key Laboratory Project)(No.20JS066)the Young Talent Fund of University Association for Science and Technology in Shaanxi,China(No.20190110)the National Key Research and Development Program of China(No.2018YFB1502902)Key Program for International S&T Cooperation Projects of Shaanxi Province(No.2019KWZ-03)。
文摘Based on density functional theory(DFT),a new silicon allotrope C2-Si is proposed in this work.The mechanical stability and dynamic stability of C2-Si are examined based on the elastic constants and phonon spectrum.According to the ratio of bulk modulus and shear modulus,C2-Si has ductility under ambient pressure;compared with Si_(64),Si_(96),I4/mmm and h-Si6,C2-Si is less brittle.Within the Heyd-Scuseria-Ernzerhof(HSE06)hybrid functional,C2-Si is an indirect narrow band gap semiconductor,and the band gap of C2-Si is only 0.716 eV,which is approximately two-thirds of c-Si.The ratios of the maximum and minimum values of the Young’s modulus,shear modulus and Poisson’s ratio in their 3D spatial distributions for C2-Si are determined to characterize the anisotropy.In addition,the anisotropy in different crystal planes is also investigated via 2D representations of the Young’s modulus,shear modulus,and Poisson’s ratio.Among more than ten silicon allotropes,C2-Si has the strongest absorption ability for visible light.
