Stimulated band structure by external isotropic static pressure and its impact on optoelectronic properties of PbZrO3: An ab-initio calculation

Abstract

Computational perspective to explore the influence of external pressure on phase stability, optical properties and band gap tailoring of PbZrO3 is presented. The energy band structure shows that upper limit of valence band is electronically meticulous by the O-2p and Zr-4d orbitals. The band gap demonstrates the almost undeviating downward movement (2.759 eV–1.887 eV) with the increase in external pressure. However, when pressure exceeds from 50 GPa the phase stability breaks down sharply. Moreover, optical properties have also been measured by dynamic dielectric function to understand the effects of band gap reduction on optical properties. The optical properties demonstrate that as the pressure increases, the static refractive index rises. Highest value of the absorption peak is analytically transferred to a higher energy, while the maximum value of the plasmon peak is transferred to a lower energy, which is an indication of a decrease in the band difference.