DFT/PBE0 study on structural, electronic and dielectric properties of SnZr0.50 Ti0.50 O3 lead-free ferroelectric material

Abstract Density Functional Theory calculations were performed to design a new Lead-Free SnZr 0.50 Ti 0.50 O 3 (SZT) ceramics. The structural, electronic and dielectric properties were investigated and compared to the PbZr 0.50 Ti 0.50 O 3 (PZT). Structural properties suggest a higher distortion for tetragonal SZT which summed to the increased covalent character for Sn-O improves the optical properties trough a band-gap reduction and electron-hole pair stabilization. Calculated independent components of dielectric tensor confirms the superior dielectric behavior of PZT, but the obtained values for SZT material were considered high enough to provide technological applications. Therefore, the summation of these properties make SZT a promising lead-free candidate for the development of photovoltaic and dielectric devices.