An extensive screening of unique SrHfO3 perovskite for hydrogen evolution and excellent photocatalytic water splitting application by DFT

Abstract

In our current research project by using the techniques of GGA-PBE approach, we perform arithmetic calculations for SrHfO₃ at different pressures from 0 GPa to 150 GPa by using the tools of Density Functional Theory (DFT) via CASTEP. It is a pristine effort to calculate structural, electronic, optical and mechanical properties for perovskite type SrHfO₃ for utilization in photocatalytic water splitting application under solar radiations in visible range. These computational Arithematics are performed at 0 GPa, 25 GPa, 50 GPa, 75 GPa, 100 GPa, 125 GPa, and 150 GPa. From structural analysis we come to know that our compound possess cubic nature at all the considered pressures and no phase transition occurs. The negative formation enthalpies confirm its synthesizability and sustainability thermodynamically. By concluding electronic properties, it is confirmed that the tuned band gap at 150 GPa is viable for photocatalytic water splitting application. The optical properties enhance its application in photocatalysis by showing a sharp response towards incoming photons having a good absorption and extinction coefficient with minimal losses in loss function. For dynamical stability, we have calculated phonon dispersion curve which shoes that our compound is dynamically stable. In the end the elastic constants are used to confirm its mechanical stability. With computed parameters we come to know that the brittleness decline with application of pressure and our compound at our considered pressure is highly ductile with enhance its credit points towards hydrogen evolution and photocatalytic water splitting application under solar radiations. In future the experimental work on our considered compound at our profound pressure will really help the nature and mankind with positive aspects by photocatalytic water splitting and removing water contamination. Moreover, while dealing with severe energy crisis, the hydrogen produced via water splitting will serve as a clean and green source of energy for automobiles and other energy consuming appliances.