Pressure induced tuning of the physical properties of SnZrO3 and SnHfO3: A first principle study

Abstract

Structural, electronic, optical, and mechanical properties of cubic SnZrO3 and SnHfO3 have been studied under different hydrostatic pressures within the framework of density functional theory. A strong atomic interaction resulting from a considerable drop in the lattice parameter and bond length was observed. The Sn-O and Hf/Zr-O showed strong ionic and weak covalent characteristics, respectively, and the bond strengths are found to enhance under the applied pressure. Poisson’s ratio of these compounds also supports the bonding nature. The external pressure remarkably changed the optical absorption and conductivity of the materials to a higher value in the UV region of the solar spectrum and the direct bandgap of Sn(Zr/Hf)O3 significantly reduced, thereby enhancing the conductivity. Likewise, in other optical parameters, the elastic properties exhibited some noticeable changes: the stiffness, ductility, anisotropy, hardness, and machinability of these materials were significantly increased due to external pressure. All the findings indicate the high potentiality of these compounds to be used in optoelectronics and photovoltaic applications in the UV spectrum under hydrostatic pressure.