Optical Properties of ZnS and Effect of Doping with Transition Elements

Abstract

By the help of density functional theory for a Cu doped ZnS compound the charge density,Fermi surface and electronic structure have been examined. We have used (FP-LAPW)method, to deal with interchange relationship potential for solving of kohn-sham equations.We apply generalized gradient approximation (GGA), local density approximation (LDA)and Engel-Vosko GGA (EVGGA). Cu doped ZnS compound confirms that nature ofmaterial is metallic and Fermi energy (EF) is obtained by the overlapping of Cu-p and Znd state. At Fermi energy (EF) calculated density of states is 51.932, 18.655 and 13.235 states/ev, and low-temperature electronic specific heat co-efficient (?) is found to be9.008mJ/mol-K2 for GGA, 3.236mJ/mol-K2 for LDA, and it was 2.295mJ/mol-K2 forEVGGA respectively. The thermal properties and optical constant were also discussed andcalculated.