摘要
We study structural,mechanical,and electronic properties of C_（20）,Si_（20） and their alloys（C_（16）Si_4,C_（12）Si_8,C_8Si_（12）,and C_4Si_（16）） in C2/m structure by using density functional theory（DFT） based on first-principles calculations.The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability.The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale.The ratio of BIG and Poisson＇s ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle.The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy.In addition,the band structures and density of states are also depicted,which reveal that C_（20）,C_（16）Si_4,and Si_（20） are indirect band gap semiconductors,while C_8Si_（12） and C_4Si_（16） are semi-metallic alloys.Notably,a direct band gap semiconductor（C_（12）Si_8） is obtained by doping two indirect band gap semiconductors（C_（20） and Si_（20））.
We study structural,mechanical,and electronic properties of C_（20）,Si_（20） and their alloys（C_（16）Si_4,C_（12）Si_8,C_8Si_（12）,and C_4Si_（16）） in C2/m structure by using density functional theory（DFT） based on first-principles calculations.The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability.The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale.The ratio of BIG and Poisson＇s ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle.The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy.In addition,the band structures and density of states are also depicted,which reveal that C_（20）,C_（16）Si_4,and Si_（20） are indirect band gap semiconductors,while C_8Si_（12） and C_4Si_（16） are semi-metallic alloys.Notably,a direct band gap semiconductor（C_（12）Si_8） is obtained by doping two indirect band gap semiconductors（C_（20） and Si_（20））.
基金
Project supported by the National Natural Science Foundation of China(Grant No.61474089)
the Open Fund of Key Laboratory of Complex Electromagnetic Environment Science and Technology,China Academy of Engineering Physics(Grant No.2015-0214.XY.K)
