Electronic and optical properties of ZnS x Se1-x alloys

A series of calculations from first principles have been carried out to study structural, electronic, and optical properties of ZnSxSe1-x alloys. Our results show that the lattice constant scales linearly with sulfur composition. The imaginary parts of the dielectric function are calculated, which are in good agreement with the experimental data. We have also interpreted the origin of the spectral peaks on the basis of band structure and density of states. Additionally, we find that no bowing effect in the absorption edge is observed, unlike other II-VI semiconductor alloys.