Theoretical studies on the structural,electronic,and optical properties of Ag_2HgSnSe_4  

作　　者：李丹 张幸红 

机构地区：[1]Shenzhen Graduate School,Harbin Institute of Technology

出　　处：《Chinese Physics B》2011年第12期305-308,共4页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 10902029)

摘　　要：We investigate the electronic structure of Ag2HgSnSe4 in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.We investigate the electronic structure of Ag2HgSnSe4 in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.

关 键 词：wurtzite-stannite density functional theory generalized gradient approximation 

分 类 号：O482.3[理学—固体物理]