摘要
采用基于密度泛函理论的第一原理方法计算了Si2N2O的电子结构和光学性质。能带结构分析表明Si2N2O是一种间接带隙的半导体材料,理论计算的带隙值为5.25 eV。另外,计算并分析了Si2N2O介电函数的虚部、实部以及折射率、消光系数、反射率、吸收系数和透光率。Si2N2O的静态介电常数和静态折射率的计算值分别为4.56和2.15。Si2N2O在紫外-可见-近红外光区的理论透光率的最大值为76.5%。
The electronic structure and optical properties of the silicon oxynitride were calculated using first principles method which bases on the density function theory. Analysis of band structure suggests that the silicon oxynitride is an indirect semiconductor with the indirect band gap energy of 5.25 eV. In addition, the real and imaginary parts of the complex dielectric function, the refractive index, extinction coefficient, reflectivity, absorption coefficient and transmittance are also calculated and analyzed. The theoretical static dielectric constant and refractive index are 4.56 and 2.15, respectively. The theoretical transmittance of the silicon oxynitride is amount to 76.5% in ultraviolet-visible-infrared light region.
出处
《中国陶瓷》
CAS
CSCD
北大核心
2014年第6期14-17,共4页
China Ceramics
关键词
氮氧化硅
第一原理
电子结构
光学性质
Silicon Oxynitride
First principles
Electrical structure
Optical properties
