DFT insights of the physical, optoelectronic, and energy loss function features of Cd-doped Bi2O3 oxide materials for photocatalytic applications

Photocatalytic water splitting is viable for sustainable H₂ production, utilizing water and solar energy through efficient photocatalysts. The first-principles method was employed to investigate the photocatalytic performance of cubic Bi2O3 comprehensively, and Cd-doped Bi2O3 structure properties were determined using the PBE-GGA functional, confirming simple cubic structure arrangement with space group 195 (P-23). Electronic analysis through total density of states (TDOS) and (PDOS) revealed significant hybridization between Bi 6s and O 2p orbitals due to doping. Moreover, charge density distributions highlighted the ionic nature of the chemical bonding, further influencing the electronic and optical properties. A key finding of this study is the observed band gap (E_g) which directly impacts the light absorption efficiency of Bi₂O₃ for water-splitting applications. The results demonstrate Cd doping effectively tailors the electronic structure, potentially enhancing photocatalytic activity. These insights provide a valuable foundation for optimizing Bi₂O₃-based materials for renewable hydrogen production.