Title : Fe doping effects on the electronic structure and visible-light absorption of BaInO?F: Insights for photoelectrochemical applications using first-principles calculations
Abstract:
Perovskite-type oxyfluorides such as BaInO?F have attracted considerable attention owing to their outstanding electrical properties, stability, and versatile applications in electronics, energy conversion, and storage. In this study, we explore the effect of Fe doping on BaInO?F using first-principles calculations within the GGA+U framework, aiming to optimize its performance for photoelectrochemical applications. The primary goal is to fine-tune the material’s bandgap, ionic conductivity, and optical properties, thereby enhancing its efficiency in harvesting solar energy.
Building on previous studies—such as those on SrTiO? where Fe incorporation improved optoelectronic and photocatalytic responses—the computational analysis reveals that Fe doping in BaInO?F introduces mid-gap states and significantly boosts visible-light absorption. These modifications are critical in promoting enhanced photoactivity, suggesting that controlled Fe incorporation can be an effective strategy to tailor the material for advanced solar energy conversion systems. The insights gained from this study provide a foundation for further experimental validation and could pave the way for the development of more efficient photoelectrochemical devices.
Keywords: BaInO?F, Fe Doping, First-Principles Calculations, GGA+U, Photoelectrochemical Applications
