First-principles study of pressure-induced multifunctional response in RbYO2: Structural-mechanical stability, optoelectronic tunability, and photocatalytic performance enhancement
Year: 2025
Type: article
Abstract: • We have explored structural, elastic, electronic, optical, and photocatalytic aspects of RbYO 2 crystal under hydrostatic pressure for the very first time. • Under ambient pressure, the material exhibits a ductile nature; however, it transitions to a brittle state as pressure increases. • The estimated bandgap value of RbYO 2 reduced from 3.23 eV to 2.06 eV using GGA/PBE and from 4.78 eV to 3.80 eV utilizing Hybrid/HSE06 methods due to the influence of applied pressure. • RbYO 2 possess oxidation reaction due to valence band edge position is 3.06. eV and also redox reaction for conduction band edge position is −1.72 eV at 0 GPa whereas 2.57 eV and −1.23 eV at 80 GPa pressure. • RbYO 2 at 80 GPa exhibit better visible light absorption and mechanical stability and photocatalytic ability than RbYO 2 at 0 GPa. In this research, the impacts of hydrostatic pressure over the structural, elastic, electrical, and optical characteristics of RbYO 2 (Rubidium Yttrium Oxide) were extensively investigated utilizing density functional theory (DFT). This study explored the theoretical framework, providing valuable insights into the mechanical stability of RbYO 2 under applied pressure. Our findings indicate that RbYO 2 remains both dynamically and mechanically stable up to 80 GPa. Under ambient pressure, RbYO 2 exhibits a ductile nature; however, it transitions to a brittle state as pressure increases. From our analysis, we noticed a gradual decrement in the band gap with increasing pressure, suggesting that RbYO 2 holds significant potential for solar energy driven applications. The characteristics of the distinct orbitals of RbYO 2 were determined through an analysis of the density of states (DOS) and partial density of states (PDOS). The computed band edge values of RbYO 2 indicate that it possesses the right balance of oxidation and reduction potential necessary for breaking down contaminants. Furthermore, under pressure, there is a substantial enhancement in optical absorption efficiency. Introducing hydrostatic pressure proves to be a fruitful approach to reducing the band gap of RbYO 2 and enhancing optical absorption across the visible light spectrum. We recorded remarkable absorption in both the near-visible and near-ultraviolet regions, highlighting the material's potential for water splitting in hydrogen generation and photo catalytic dye degradation. Based on our research, these findings may contribute significantly to further enhancing the efficiency of RbYO 2 , making it an appropriate candidate for advanced optoelectronic and photocatalytic applications.
Source: Results in Engineering
Authors: Md. Zuel Rana, Sharmin Akter, Abdul Barik, Jahid Hasan, Md. Saiful Islam, Md. Hazrat Ali, Md. Hafijur Rahman
Language: English
Subfield: Geophysics
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,940
OpenAlex ID: W4411540932