Crystal Structure and Photoelectric Property of Thin-Film Solar Cell Materials Cd1-xZnxS
Based on density functional theory (DFT) within the framework of the generalized gradient approximation method, we have studied the Cd1-xZnxS sphalerite crystal structure and optical properties. We calculated electronic and optical properties of Cd1-xZnxS at the doping concentration x = 0, 0.25, 0.50, 0.75, 1.0. Optical properties (reflectivity, absorption coefficient, refractive index, dielectric function) and the electrical properties (band structure, electron density, etc.) are obtained including Zn-doing effects on the crystal structure, optical properties and electrical properties. With the increase of doping concentration x, the lattice parameter reduces from 0.5910 nm to 0.5409 nm; as a direct wide band gap semiconductor, its band gap increased from 1.15 to 2.22. Optical absorption coefficient increases with the increase of doping concentration, but the rate of increase is relatively small.