摘要
使用基于第一性原理的密度泛函理论（DFT）赝势平面波方法,对三斜结构的Zn2SiO4的能带结构、态密度和光学性质进行了理论计算。能带计算结果表明,Zn2SiO4是具有能隙为1.086 eV的直接带隙半导体;其价带主要是由Zn的3d态电子和O的2P态电子构成,导带在6.5~7.5 ev之间,起主要贡献的是Zn的3p和4s态电子;对光学性质计算表明,Zn2SiO4的静态介电常数ε1（0）=1.793,折射率n0=3.35,吸收系数最大值8.56×104cm-1。
Based on the density functional theory,the geometries,electrical structures and optical properties of Zn2SiO4 system are studied by first-principles ultra-soft pseudopotential plane-wave approach.Zn2SiO4 have direct energy band gaps,which are promising semiconductors for short-wave-length optoelectronic devices.The 3d states of Zn and 2p states of O mostly contribute to the top of the valence band,and the 3s and 4s states of Zn make major effects on the conduction band which is between 6.5~7.5 eV.For optical properties of Zn2SiO4,the dielectric is 1.793,the absorption coefficient is as large as 8.56×104 cm-1,and the refractive index n0 equals 3.35.
出处
《河北科技师范学院学报》
CAS
2011年第2期17-21,共5页
Journal of Hebei Normal University of Science & Technology
基金
河北科技师范学院科研创新团队基金资助项目(项目编号:CXTD2010-02)
