EVALUATING STRUCTURAL, OPTICAL & ELECTRICAL CHARACTERIZATION OF ZINC CHALCOGENIDES – FP – LAPW+ lo METHOD

Abstract

Abstract:To evaluate the structural, optical & electrical properties of the zinc chalcogenides (ZnO, ZnS, ZnSe & ZnTe), the Full Potential Linearized -Augumented Plane Wave plus Local Orbits (FP -LAPW+lo) method. For the purpose of exchange-correlation energy (E xc ) determination in Kohn-Sham calculation, the standard local density approximation (LDA) formalism has been utilized. Murnaghan's equation of state (EOS) has been used for volume optimization by minimizing the total energy with respect to the unit cell volume. With the result of electronic density of states (DOS), the structural, optical and electrical properties of Zinc chalcogenides have been calculated. The second derivative of energy, as a function of lattice strain has been successfully used to estimate the elastic constants of these binary compounds. The results are in good agreement with other theoretical calculations as well as available experimental data.