Electronic structure and optical response for Zn1−xBexSe

Abstract The electronic structures and optical properties of the Zn 1−x Be x Se semiconductor ternary alloys have been investigated by using the full-potential linear augmented plane wave (FP-LAPW) method. From this study, the energy band gap has a value of about 1.2 eV for zinc-blende ZnSe. However, for Zn 0.50 Be 0.50 Se and BeSe, the fundamental band gap energy is found to occur at the highly symmetric X point in the Brillouin zone and has values of about 2.3 eV and 2.8 eV, for Zn 0.50 Be 0.50 Se and BeSe, respectively. Optical parameters, such as dielectric constant, refractive index and reflectivity are calculated and analyzed. The results demonstrated that the compounds Zn 1−x Be x Se have the potential to be used for optoelectronic applications.