DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Phase Transitions and Structural Properties
3.2. Bandgap and Structure
3.3. Electronic Density of States
3.4. Optical Properties
3.5. Optical Function: Dielectric Function
3.6. Optical Constants
3.7. Absorption Coefficient (α(ω))
3.7.1. Reflectivity (R(ω))
3.7.2. Refractive Index (n(ω))
3.7.3. Energy Loss Function (L(ω))
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Pressure (GPa) | Phase | Space Group | Reference | a = b (Å) | c (Å) | Bond Angle α = β | γ | Bond Length (Å) | Volume (Å3) |
---|---|---|---|---|---|---|---|---|---|
0 | Bk | P63MC | Theory a | 3.397 | 5.132 | 90° | 120° | - | - |
Theory b | 3.161 | 5.165 | 90° | 120° | - | 22.36 | |||
Present | 3.357 | 4.360 | 90° | 120° | 2.180 | 21.287 | |||
Bi | P-3M1 | Theory b | 2.93 | 4.97 | 90° | 120° | - | 18.76 | |
Present | 2.920 | 5.024 | 90° | 120° | 2.102 | 18.557 | |||
16.1 | Bk | P63MC | Present | 3.290 | 4.220 | 90° | 120° | 2.11 | 19.785 |
Bi | P-3M1 | Present | 2.851 | 4.949 | 90° | 120° | 2.059 | 17.721 |
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Adnan, M.; Wang, Q.; Sohu, N.; Du, S.; He, H.; Peng, Z.; Liu, Z.; Zhang, X.; Bai, C. DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications. Materials 2023, 16, 6981. https://doi.org/10.3390/ma16216981
Adnan M, Wang Q, Sohu N, Du S, He H, Peng Z, Liu Z, Zhang X, Bai C. DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications. Materials. 2023; 16(21):6981. https://doi.org/10.3390/ma16216981
Chicago/Turabian StyleAdnan, Muhammad, Qingbo Wang, Najamuddin Sohu, Shiyu Du, Heming He, Zhenbo Peng, Zhen Liu, Xiaohong Zhang, and Chengying Bai. 2023. "DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications" Materials 16, no. 21: 6981. https://doi.org/10.3390/ma16216981