Role of modified Becke–Johnson potential in computation of electronic and optical properties of mixed crystals Cd Zn1−Se

Abstract Electronic and optical properties of CdxZn1−xSe (x = 0, 0.25, 0.5, 0.75, 1) compounds are investigated using the first-principles full potential linearized augmented plane wave method. In particular, we have used modified version of the exchange potential of Becke and Johnson, so called mBJ potential. We have discussed the energy bands, density of states, and optical properties such as dielectric constants, refractive indices, reflection spectra, extinction coefficients of all the CdxZn1−xSe compounds. Our mBJ potential based data are found to be in excellent agreement with the available experimental data, which unambiguously validates the applicability of orbital independent exchange–correlation potential in mixed semiconductor crystals. The optical properties are discussed in terms of applicability of Cd–Zn–Se system in light-emitting diodes, UV detectors and filters, etc.