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

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