DFT study of optoelectronic properties in pristine and Ba-doped SrH2 for enhanced energy storage and photonic applications

Abstract

Abstract In this study, we investigate the impact of barium (Ba) doping on the structural, electronic, and optical properties of SrH₂ using density functional theory (DFT). The introduction of Ba into the SrH₂ lattice leads to notable changes in the density of states (DOS), partial density of states (PDOS), absorption coefficient, refractive index, and electrical conductivity. A significant modification in the band structure is observed, with the band gap increasing from 1.3 eV for pristine SrH₂ to 1.7 eV for Ba-doped SrH₂. Ba doping enhances the material’s overall optical response, characterized by an increase in reflectivity and conductivity, while inducing significant changes in the absorption spectra. Furthermore, the real and imaginary parts of the dielectric function and conductivity show distinct shifts upon doping, indicating improved charge carrier mobility and optical performance. These findings highlight the potential of Ba-doped SrH₂ for advanced applications in hydrogen storage technologies and optoelectronic devices.