First-principles studies of the structural, electronic and optical properties of Zn1−xCdxS and ZnS1−ySey alloys

Abstract

Using the density functional theory calculations, we studied the structural, electronic and optical properties of zincblende Zn1−xCdxS and ZnS1−ySey alloys. Calculated structures and band gaps of these alloys are in good agreement with available experimental and other theoretical values. Present results show that the prominent peaks of the dielectric functions and absorption coefficients have a slight red shift and the amplitudes become larger with the increasing concentration of Cd and Se. Moreover, present findings predict that Zn1−xCdxS and ZnS1−ySey alloys are promising for solar cells and photoconductor and electroluminescent devices due to their high absorption of solar radiations and photoconductivity in the energy region from visible light to ultraviolet.