Improved Photovoltaic Properties of Cubic Snzro3 and Snhfo3 Under Pressure: An Insight Dft Study

We have operated density functional theory (DFT) to scrutinize significant physical properties such as structural, optical and Mechanical properties of cubic SnZrO3 and SnHfO3 perovskite materials under several hydrostatic pressures up to 90 GPa. The calculated structural parameters of both materials such as lattice parameters and volumes are consistent with the existing experimental results and somewhat decline by employing several pressures. Under hydrostatic pressure band gap of cubic SnZrO3 shrinkages from 1.780 eV to 1.436 eV. Band gap declination is also observed for cubic SnHfO3 that goes from 1.791 eV to 1.464 eV. This type of band gap is very effective for solar cell. Absorption of SnZrO3 found higher within lower energy range in contrast to SnHfO3 but similar result for reflectivity and conductivity have been explored for both. All the mechanical parameter have been calculated and found slight changes. SnHfO3 is harder than SnZrO3