Optical investigation and computational modelling of BaTiO3 for optoelectronic devices applications

Abstract ABX 3 perovskite-based materials have attracted research attention in various electronic and optoelectronic applications. The ability to tune the energy band gap through various dopants makes perovskites a potential candidate in many implementations. Among various perovskite materials, BaTiO 3 has shown great applicability as a robust UV absorber with an energy band gap of around 3.2 eV. Herein, we provide a new sonochemical-assisted solid-phase method for preparing BaTiO 3 thin films that optoelectronic devices can typically be used. BaTiO 3 nano-powder and the thin film deposited on a glass substrate were characterized using physicochemical and optical techniques. In addition, the work demonstrated a computational attempt to optically model the BaTiO 3 from the atomistic level using density functional theory to the thin film level using finite difference time domain Maxwell's equation solver. Seeking repeatability, the dispersion and the extinction behavior of the BaTiO 3 thin film have been modeled using Lorentz-Dude (LD) coefficients, where all fitting parameters are listed. A numerical model has been experimentally verified using the experimental UV–Vis spectrometer measurements, recording an average root-mean-square error of 1.44%.