Electronic Structure and Optical Properties of C-Doped Ca2Si

4th Annual International Workshop on Materials Science and Engineering

Deng, Yongrong^1,3 ; Yan, Wanjun^1,3 ; Zhang, Chunhong^2,3 ; Qin, Xinmao^1,3 ; Zhou, Shiyun^1,3

College of Electronic and Information Engineering, Anshun University, Anshun, Guizhou

561000, China^1

College of Mathematics Science, Anshun University, Anshun, Guizhou

561000, China^2

Engineering Center of Avionics Electrical and Information Network, Anshun University, Anshun, Guizhou

561000, China^3

关键词: C-doped;    C-doping;    Electronic state density;    Electronic structure and optical properties;    Extinction coefficients;    First principle method;    Geometric structure;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/381/1/012015/pdf
DOI  :  10.1088/1757-899X/381/1/012015

来源: IOP

【 摘 要 】

A first-principle method is used to calculate the geometric structure, energy band structure, electronic state density, and optical properties of C-doped Ca2Si. Results show that volume of Ca2Si decreases, and band gap increases after doping with C. The optical properties of Ca2Si after C doping change as follows: 1(0) and refractivity index increase, whereas 2(ω), extinction coefficient, absorption, and reflectivity decrease.