Hydrostatic Pressure Effects on the Mechanical, Thermodynamic, Structural, Electronic, and Optical Attributes of AcGaO3 : Implications for Renewable Energy Systems
© 2025 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 46(2025), 21 vom: 05. Aug., Seite e70199 |
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| Weitere Verfasser: | , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2025
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article DFT Wien2K bandgap engineering perovskite pressure application |
| Zusammenfassung: | © 2025 Wiley Periodicals LLC. Bandgap engineering is the process of modifying a material's electronic structure to optimize its bandgap for specific applications. Applying pressure is an effective technique to alter a material's physical properties to meet device requirements. In this manuscript, we have investigated the impact of bandgap engineering through pressure application on the physical characteristics of AcGaO3. Using the Wien2K code and the FP-LAPW method, we evaluated the material's properties under pressures ranging from 0 to 30 GPa, with additions of 5 GPa in each calculation. The Modified Becke-Johnson approximation was employed to accurately account for exchange-correlation effects. The elastic constants show a significant decrease with increasing pressure, indicating a reduction in the material's resistance to external strain. Lower speed values of the elastic waves suggest that the atomic bonding becomes weaker as the pressure is enhanced. Similarly, the Debye and melting temperatures decline as pressure increases. Electronic properties reveal a reduction in the indirect bandgap, while optical properties exhibit a shift from the higher energy region to the lower energy region under elevated pressures. The optical properties report a significant reduction in the polarization ability, absorption, and conductivity as the pressure is increased. This approach opens new possibilities for technological applications, as AcGaO3's reduced bandgap and optical characteristics in the visible area make it an attractive contender for next-generation optoelectronic and energy storage devices |
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| Beschreibung: | Date Revised 02.08.2025 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70199 |