Influence of calcium and zirconium as codopant on electronic and optical properties of BaTiO3 using first principle calculation

Abstract

Barium titanate, BaTiO3, (BTO) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO3 has wide energy band gap of about 3.4eV which by intercalated with Ca and Zr at Ba and Ti sites respectively can enhance their piezoelectric properties. Using First principle method within the density functional theory (DFT) as implement in Quantum Espresso (QE) and Wien2k codes. The influence of the Ca and Zr doping in BaTiO3 are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS) using QE with the plane wave pseudo potential function. Also, Optical properties were studied by Wien2k codes. The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in BCTZO at Γ (2.31 eV) and X (2.35 eV) symmetry point. Optical properties of BTO and BCTZO were discussed by comparison using their optical absorption spectra results.