发光学报, 2012, 33 (9): 960, 网络出版: 2012-09-24
Rh掺杂的Ru2Si3的电子结构及光学性质
First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3 Semiconductors
摘要
采用基于密度泛函理论的第一性原理赝势平面波计算方法，结合广义梯度近似(GGA)对Ru2Si3掺Rh原子的电子结构和光学性质进行了研究，计算结果表明：掺入Rh原子使得Ru2Si3的晶胞体积有所增大，Rh替换RuⅢ位的Ru原子使得体系处于稳定态，导电类型变为n型，静态介电函数值为ε1(0)＝25.201 4，折射率n0的值有所增大为5.02。
Abstract
The electronic structure and optical properties of impurity Rh-doped Ru2Si3 have been studied by using the first principle plane-wave pseudo-potential based on the density function theory. The calculated results show that doped Ru2Si3 make the cell volume increases. Rh-doping replacing RuⅢ position makes the system steady, and the conductivity type convert into n-type; the static dielectric function is 25.201 4, the value of the refractive index has increased to 5.02.
崔冬萌, 贾锐, 谢泉, 赵珂杰. Rh掺杂的Ru2Si3的电子结构及光学性质[J]. 发光学报, 2012, 33(9): 960. CUI Dong-meng, JIA Rui, XIE Quan, ZHAO Ke-jie. First Principle Calculation of The Electronic Structure and Optical Properties of Rh-doped Ru2Si3 Semiconductors[J]. Chinese Journal of Luminescence, 2012, 33(9): 960.
PDF全文
