First-principles study of pressure-induced multifunctional response in RbYO2: Structural-mechanical stability, optoelectronic tunability, and photocatalytic performance enhancement
In this research, the impacts of hydrostatic pressure over the structural, elastic, electrical, and optical characteristics of RbYO2 (Rubidium Yttrium Oxide) were extensively investigated utilizing density functional theory (DFT). This study explored the theoretical framework, providing valuable ins...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-09-01
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| Series: | Results in Engineering |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2590123025020067 |
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| Summary: | In this research, the impacts of hydrostatic pressure over the structural, elastic, electrical, and optical characteristics of RbYO2 (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 RbYO2 under applied pressure. Our findings indicate that RbYO2 remains both dynamically and mechanically stable up to 80 GPa. Under ambient pressure, RbYO2 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 RbYO2 holds significant potential for solar energy driven applications. The characteristics of the distinct orbitals of RbYO2 were determined through an analysis of the density of states (DOS) and partial density of states (PDOS). The computed band edge values of RbYO2 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 RbYO2 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 RbYO2, making it an appropriate candidate for advanced optoelectronic and photocatalytic applications. |
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| ISSN: | 2590-1230 |