Various dopant elements impact on the density of state of ternary CuSbSe2 chalcostibite: A theoretical study

Abstract

This work aims to study the doping effect of B, Al, and Bi elements on the electronic distribution of CuSbSe2 compounds. The structural and electronic properties of Cu(1-x)AxSbSe2 and CuSb(1-y)XySe2 (A = B and Al, X = Al and Bi) were investigated by GGA-PBE and GGA-PBE + SIC approximations. Where x and y take values of 0%, 3%, 5%, 7%, and 10%. The optical properties of the pristine CuSbSe2 were calculated using the WIEN2K package based on the GGA-PBE and GGA-PBE + mBJ. The transport properties of CuSbSe2 were realised through the BoltzTraP package combined with the WIEN2K code using the GGA-PBE approximation. The electronic properties prove the n-type semiconductor with a direct bandgap of 0.68 eV. The optical properties of the pristine semiconductor make it a promising candidate for photovoltaic applications. Furthermore, a transition from semiconductor to metallic behavior is observed after doping with B and Bi elements.