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A Comprehensive DFT study of the structural and optoelectronic properties of orthorhombic perovskites ππππππππππ (π = ππ« and π)
PUBLISHED June 05, 2024 (DOI: https://doi.org/10.54985/peeref.2406p2844870)
NOT PEER REVIEWED
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Authors
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Soufiane Elhadfi1
- Moulay Ismail University
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Conference / event
- New publishing opportunities with the Peeref International Poster Challenger: Summer 2024, July 2024 (Virtual), June 2024 (Virtual)
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Poster summary
- The present study investigates the electronic and structural properties of the orthorhombic phase of the halogenated metal perovskite ππππππππππ (π = ππ« and π), using density functional theory (DFT) methods. Based on extensive computational analyses, we explore the unique characteristics of this orthorhombic perovskite, including its electronic, structural, and optical properties. Our research has provided invaluable information on the behavior of this material, and results crucial to progress in the field of materials science.
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Keywords
- DFT, Physical propreties, Perovskite
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Research areas
- Physics
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References
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- efernces: ππππππππππ This work Experiments work [1,2] a (Γ ) b(Γ ) c (Γ ) a (Γ ) b (Γ ) c (Γ ) ππππππππππ 8.53 9.27 12.27 8.84 8.55 12.80 ππππππππππ«π 7.99 8.86 12.11 7.94 8.67 12.01 οΆ Table 1: The optimized lattice cell parameters compared with the experimental lattice. Cutoff and K-point Convergence for perovskites ππππππππππ (π = ππ« and π) [1] Baikie, T., Fang, Y., Kadro, J.M., Schreyer, M., Wei, F., Mhaisalkar, S.G., Graetzel, M., White, T.J.: Synthesis
- pplications. J. Mater. Chem. A 1(18), 5628β5641 (2013) https://doi.org/10.1039/c3ta10518k [2]Swainson, I.P., Hammond, R.P., Soulli`ere, C., Knop, O., Massa, W.: Phase transitions in the perovskite methylammonium lead bromide, ch3nd3pbbr3. J. Solid State Chem. 176(1), 97β104 (2003) https://doi.org/10.1016/S0022-4596(03) 00352-9
- Feng, J., Xiao, B.: Crystal structures, optical properties, and effective mass tensors of ch3nh3pbx3, (x = i,br) phases predicted from hse06. J. Phys. Chem. Lett. 5(7), 1278β1282 (2014)
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Funding
- No data provided
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Supplemental files
- No data provided
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Additional information
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- Competing interests
- No competing interests were disclosed.
- Data availability statement
- The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.
- Creative Commons license
- Copyright Β© 2024 Elhadfi. This is an open access work distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Elhadfi, S. A Comprehensive DFT study of the structural and optoelectronic properties of orthorhombic perovskites ππππππππππ (π = ππ« and π) [not peer reviewed]. Peeref 2024 (poster).
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