Theoretical Calculations Of Structural, Electronic And
Optical Properties Of Caxzn1-Xs Alloys

Bin Amin¹, Safdar Nazir², Nazma Ikram², Iftikhar Ahmad^1*, Yasir Saeed³,
 Suneela Arif^1
1Department of Physics, Hazara University, Garden Campus, Mansehra, (PAKISTAN)
²CSSP, Quaid-e-Azam Campus, Punjab University, Lahore, (PAKISTAN)
³Department of Physics, G.C. University, Faisalabad, (PAKISTAN)

The structural, electronic and optical properties of Ca_xZn_1-xS in B3 phase are investigated in order to see the effect of addition of Ca in ZnS in the range 0£ ´ £1. For this purpose, first principle density functional calculations, using full potential linearized augmented plane wave (FP-LAPW) method, have been used. The equilibrium structural parameters for Ca_xZn_1-xS are obtained from the total energy minimization calculations with respect to volume. The electronic structure and the density of states for Ca_xZn_1-xS are calculated and analyzed in terms of the contribution of Zn s and d, S s and Ca p and d states. Optical properties such as complex dielectric constants (e), refractive index (n), extinction coefficient (k), normal-incidence reflectivity (R), absorption coefficient (a), and optical conductivity (s), are also calculated and analyzed in the incident photon energy range 0-50 eV. It is found that the direct bandgap varies from 2.2 eV to 3.7 eV as x varies from 0 to 1 and the optical properties of Ca_xZn_1-xS also changes accordingly.