Density-functional theory investigation of energy gaps and optical properties of Hg_(1-x)Cd_x Te and In_(1-x)Ga_x As  

作　　者：Guo San-Dong Liu Bang-Gui 郭三栋;刘邦贵(Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China)

机构地区：[1]Beijing National Laboratory for Condensed Matter Physics,Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China

出　　处：《Chinese Physics B》2012年第1期404-408,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11174359,10874232,and 10774180);the National Basic Research Program of China(Grant No.2012CB932302)

摘　　要：We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions （real part 61 and imaginary part 62） are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions （real part 61 and imaginary part 62） are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.

关 键 词：SEMICONDUCTOR GAP optical property 

分 类 号：O472.3[理学—半导体物理]