Compressional strain-driven tuning of structural, optical, electronic, mechanical and thermodynamic attributes of double perovskite oxide BaLaSrBiO6 for renewable energy devices

Strain engineering is a useful way for modifying semiconductor functioning, allowing for alteration in the material’s physical characteristics that can be used for specific optoelectronic device applications. In this manuscript, ab initio calculations are performed to investigate the effects of compressional strain on the physical traits of A-site double perovskite oxide BaLaSrBiO 6 . The compressional strain till 30% is applied with the step size selected as 10%. The obtained ground state energy, negative value of the formation enthalpy and minimum distortions in the crystal structure signify that the studied oxide is completely stable. The compliance matrix is utilized to obtain the mechanical properties of BaLaSrBiO 6 . With compressional strain application, elastic constants of the studied oxide report a declining trend, implying that the material’s tendency to withstand external forces decreases as strain enhances. BaLaSrBiO 6 ’s ductility is also enhanced as the compressional strain is increased. Thermo-dynamical characteristics report that the atomic bonding in the lattice weakens and the stiffness of the oxide reduces as the compressional strain is increased. The electronic properties reveal the narrowing of the bandgap as compressional strain is enhanced. With strain application, a significant shift in the optical traits is noticed for BaLaSrBiO 6 . A significant shift is noticed in absorption, reflectivity, polarization, dispersion, and conductivity from the UV to visible range, making it appropriate for optoelectronics, such as visible-light photodetectors and solar cells.