Structural, electronic and optical study of Zr:CeO2 thin films by computational and experimental approach

Transition metal oxide shows some exceptional optical and electronic properties explore in recent investigations. In this context, the current study presents first principal and experimental investigations of pure and Zr doped CeO2 thin films. The simulations were performed using density functional theory based Wien2k-code with PBE-GGA approximation. The uniform and well-distributed granular thin films were grown for experimental investigations. The simulations and experimental results show a good resemblance in outcomes. The density of states predicts the p-d hybridization between Ce and O atoms while band structure reduce with Zr incorporation in CeO2 structure. Crystallographic analysis reveals the presence of crystalline cubic phase with space-group 225-F-m3m in thin films. Experimentally observed bandgap follows the reducing trend with Zr incorporation as predicted by simulations data and found as 2.38 eV for pure CeO2 and 1.51 eV for 6.25% Zr doping content. Optical parameters were recorded as a function of photon energy which strongly influenced by Zr concentration. The sharp increase in optical absorption and real part of dielectric constant in Zr containing composition makes these materials more efficient and favorable for photovoltaic and optoelectronic applications.