First principle studies of structural, elastic, electronic and optical properties of Zn-chalcogenides under pressure

Structural, elastic, electronic and optical properties of zinc-chalcogenides (viz. ZnX, X = S, Se and Te) are studied in zinc-blende structure under hydrostatic pressure using the full-potential linearized augmented plane wave method. Generalized gradient approximation is used for exchange correlation potentials. Pressure-dependent lattice constants and bulk moduli are obtained using the optimization method. Young's modulus, Poisson's ratio, internal strain parameter and anisotropy are also calculated. The higher values of Young's modulus in comparison to the bulk modulus show that these materials are hard to break. Poisson's ratio is computed for the first time for these materials to the best of our knowledge and its values show higher ionic contribution in these materials. Modified Becke and Johnson (mBJ) method is used to study band gaps, density of states, dielectric function and refractive index. Electronic study shows direct band gaps convert to indirect band gaps with increasing pressure in the case of ZnS and ZnTe. We compared our results with other theoretical and experimental results. Our results are far better than other theoretical results because mBJ is the best technique to treat II–VI semiconductors.