Structural and electronic properties calculations of BexZn1−xSe alloy

A first-principles theoretical study of the structural and electronic properties of ZnSe, BeSe and their alloy, has been performed using the full-potential linear muffin-tin orbital (FP-LMTO) method. The effect of composition on structural properties such as lattice constants and bulk modulus was investigated. It was deduced that increasing the Be composition in the alloy increases the hardness of the material. In addition, from the obtained band structures, the electron (hole) conduction and valence effective masses were deduced. These parameters were found to depend nonlinearly on alloy composition x. Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been explained. A reasonable agreement is shown between our results with other theoretical calculations.