Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structural Properties
2.2. Electronic Properties
2.3. Elastic Properties
3. Optical Properties
3.1. The Refractive Index
3.2. The Absorption Coefficient
3.3. The Reflectivity
3.4. Optical Conductivity
4. Computational Methodology
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Compounds | ao (Å) | B (GPa) | B’ | V0 (a.u3) | E0 (Ry) |
---|---|---|---|---|---|
AgSbF3 | 4.42 | 66.38 | 5.42 | 583.14 | −24,201.03 |
AgBiF3 | 4.45 | 65.34 | 5.08 | 594.10 | −54,396.93 |
Compounds | AgSbF3 | AgBiF3 |
---|---|---|
C11 | 14.61 | 69.74 |
C12 | 46.02 | 67.09 |
C44 | 7.64 | 11.12 |
G | 6.60 | 5.01 |
A | −0.37 | 8.39 |
v | 0.528 | 0.45 |
B/G | 10.07 | 13.06 |
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Hedhili, F.; Khan, H.; Sohail, M.; Rahman, N.; Khan, R.; Alahmad, W.; Albaqawi, H.S.; Al-Shomar, S.M.; Alsalmi, O. Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation. Molecules 2023, 28, 4418. https://doi.org/10.3390/molecules28114418
Hedhili F, Khan H, Sohail M, Rahman N, Khan R, Alahmad W, Albaqawi HS, Al-Shomar SM, Alsalmi O. Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation. Molecules. 2023; 28(11):4418. https://doi.org/10.3390/molecules28114418
Chicago/Turabian StyleHedhili, Fekhra, Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Waed Alahmad, Hissah Saedoon Albaqawi, Shereen Mohammed Al-Shomar, and Omar Alsalmi. 2023. "Structural, Electronic, Elastic, and Optical Characteristics of AgZF3 (Z = Sb and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation" Molecules 28, no. 11: 4418. https://doi.org/10.3390/molecules28114418