The study on the electronic structure and optical properties of stressed OsSi_2
LI XuZhen,XIE Quan,CHEN Qian,ZHAO FengJuan & CUI DongMeng Institute of New Optoelectronic Materials and Technology,College of Science,Guizhou University,Guiyang 550025,China
A detailed theoretical study of electronic structure,density of states and optical properties of OsSi2 under isotropic lattice deformation was performed by means of first-principles pseudopotential method. It was found that the isotropic lattice deformation results in the decrease in the energy gap from 96% lattice to 104% lattice. When the crystal lattice is 96% compressed,the indirect band gap is 0.928 eV; 104% stretched,the indirect band gap is 0.068 eV. Furthermore,the curve of optical properties tend to low-energy direction,When the crystal lattice is stretched,the static dielectric function increases; when compressed,the absorption enhances,and then improves the photoelectric conversion effi-ciency.