Ab initio study of electronic structure and lattice properties of ZnSe1−xOx

The results of fundamental properties of zinc-blende ZnSe1−xOx ternary system and related binaries (i.e. ZnSe and ZnO) are reported using the ab initio pseudopotential-density-functional calculations. Features such as lattice constant, bulk modulus, energy gaps and electron effective mass have been determined and their variation as a function of oxygen concentration has been presented and discussed. A good agreement is obtained between the calculated results and existing experimental data. It is found that the lattice constant of the material of interest violates the Vegard's law. The information gathered from the present study could be useful for solar cells technological applications.