典型文献
C2-Si:a Novel Silicon Allotrope in Monoclinic Phase
文献摘要：
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 exam-ined 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 Si64,Si96,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 addi-tion,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.
文献关键词：
中图分类号：
作者姓名：
Qing-yang Fan;Yi-chao Sun;Fang Yang;Yan-xing Song;Xin-hai Yu;Si-ning Yun
作者机构：
College of Information and Control Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China;Shaanxi Key Laboratory of Nano Materials and Technology,Xi'an 710055,China;School of Microelectronics,Xidian University,Xi'an 710071,China;Department of Mechanical and Electrical Engineering,Hetao College,Bayannur,Inner Mongolia 015000,China;Functional Materials Laboratory(FML),School of Materials Science and Engineering,Xi'an University of Architecture and Technology,Xi'an 710055,China
文献出处：
引用格式：
[1]Qing-yang Fan;Yi-chao Sun;Fang Yang;Yan-xing Song;Xin-hai Yu;Si-ning Yun-.C2-Si:a Novel Silicon Allotrope in Monoclinic Phase)[J].化学物理学报（英文版）,2022(06):945-956
A类：
Allotrope,Si64,Si96,Heyd,Scuseria,Ernzerhof
B类：
C2,Novel,Silicon,Monoclinic,Phase,Based,density,functional,theory,DFT,new,silicon,proposed,this,work,mechanical,stability,dynamic,exam,elastic,constants,phonon,spectrum,According,bulk,modulus,shear,ductility,under,ambient,pressure,compared,I4,mmm,less,brittle,Within,HSE06,hybrid,indirect,narrow,band,gap,semiconductor,only,eV,which,approximately,two,thirds,ratios,maximum,minimum,values,Young,Poisson,their,spatial,distributions,determined,characterize,anisotropy,In,addi,different,crystal,planes,also,investigated,via,2D,representations,Among,more,than,ten,allotropes,strongest,absorption,visible,light
AB值：
0.527033
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