The Effect of Structural Phase Transitions on Electronic and Optical Properties of CsPbI3 Pure Inorganic Perovskites
Abstract
:1. Introduction
2. Computational Details
3. Results
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Component | Lattice Parameter (Å) | Band Gap (eV) | Volume (Å)3 | Optimization Energy (eV) |
---|---|---|---|---|
CsPbI3−Cubic | a = b = c = 6.40 | 1.62 | 262.97 | −5265.40 |
CsPbI3−Orthorhombic | a = 10.53, b = 4.87, c = 18.07 | 2.45 | 927.092 | −4223.486 |
Atom Name | Ionic Radius (Å) | Atomic Radius (Å) | Van der Waals Radius (Å) | Atomic Mass |
---|---|---|---|---|
I | 2.2 | 1.33 | 1.98 | 126.90 |
Pb | 1.19 | 1.75 | 2.16 | 207.20 |
Cs | 1.74 | 2.72 | 3.31 | 132.90 |
Cubic Phase | Orthorhomic Phase | ||||||
---|---|---|---|---|---|---|---|
Atom Name | I (Å) | Pb (Å) | Cs (Å) | Atom Name | I (Å) | Pb (Å) | Cs (Å) |
I | 4.53 | 3.20 | 4.53 | I | 4.87 | 3.10 | 3.52 |
Pb | 3.20 | 0 | 5.60 | Pb | 3.10 | 7.84 | 5.44 |
Cs | 4.53 | 5.60 | 6.40 | Cs | 3.93 | 5.44 | 5.97 |
Component | Distortion Index (Å) | Bond Angle Variance (deg2) | Volume (Å3) |
---|---|---|---|
CsPbI3−Cubic | 0 | 0 | 43.82 |
CsPbI3−Orthorhombic | 0.01817 | 19.306 | 46.25 |
Perovskite Structures | |
---|---|
CsPbI3−Cubic | 7.58 |
CsPbI3−Orthorhombic | 3.42 |
Perovskite Structures | n0 | α (nm) |
---|---|---|
CsPbI3−Cubic | 2.75 | 779 |
CsPbI3−Orthorhombic | 1.82 | 506 |
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Syah, R.; Davarpanah, A.; Nasution, M.K.M.; Wali, Q.; Ramdan, D.; Albaqami, M.D.; Ouladsmane, M.; Noori, S.M. The Effect of Structural Phase Transitions on Electronic and Optical Properties of CsPbI3 Pure Inorganic Perovskites. Coatings 2021, 11, 1173. https://doi.org/10.3390/coatings11101173
Syah R, Davarpanah A, Nasution MKM, Wali Q, Ramdan D, Albaqami MD, Ouladsmane M, Noori SM. The Effect of Structural Phase Transitions on Electronic and Optical Properties of CsPbI3 Pure Inorganic Perovskites. Coatings. 2021; 11(10):1173. https://doi.org/10.3390/coatings11101173
Chicago/Turabian StyleSyah, Rahmad, Afshin Davarpanah, Mahyuddin K. M. Nasution, Qamar Wali, Dadan Ramdan, Munirah D. Albaqami, Mohamed Ouladsmane, and Saja Mohammed Noori. 2021. "The Effect of Structural Phase Transitions on Electronic and Optical Properties of CsPbI3 Pure Inorganic Perovskites" Coatings 11, no. 10: 1173. https://doi.org/10.3390/coatings11101173