A Comprehensive DFT study of the structural and optoelectronic properties of orthorhombic perovskites 𝐂𝐇𝟑𝐍𝐇𝟑𝐏𝐛𝐗𝟑 (𝐗 = 𝐁𝐫 and 𝐈)

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作者

Soufiane Elhadfi¹

1. Moulay Ismail University

会议/活动

New publishing opportunities with the Peeref International Poster Challenger: Summer 2024, July 2024 (Virtual), June 2024 (虚拟会议)

海报摘要

The present study investigates the electronic and structural properties of the orthorhombic phase of the halogenated metal perovskite 𝐂𝐇𝟑𝐍𝐇𝟑𝐏𝐛𝐗𝟑 (𝐗 = 𝐁𝐫 and 𝐈), 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.

关键词

DFT, Physical propreties, Perovskite

研究领域

Physics

参考文献

1. efernces: 𝐂𝐇𝟑𝐍𝐇𝟑𝐏𝐛𝐗𝟑 This work Experiments work [1,2] a (Å) b(Å) c (Å) a (Å) b (Å) c (Å) 𝐂𝐇𝟑𝐍𝐇𝟑𝐏𝐛𝐈𝟑 8.53 9.27 12.27 8.84 8.55 12.80 𝐂𝐇𝟑𝐍𝐇𝟑𝐏𝐛𝐁𝐫𝟑 7.99 8.86 12.11 7.94 8.67 12.01  Table 1: The optimized lattice cell parameters compared with the experimental lattice. Cutoff and K-point Convergence for perovskites 𝐂𝐇𝟑𝐍𝐇𝟑𝐏𝐛𝐗𝟑 (𝐗 = 𝐁𝐫 and 𝐈) [1] Baikie, T., Fang, Y., Kadro, J.M., Schreyer, M., Wei, F., Mhaisalkar, S.G., Graetzel, M., White, T.J.: Synthesis
2. pplications. J. Mater. Chem. A 1(18), 5628–5641 (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), 97–104 (2003) https://doi.org/10.1016/S0022-4596(03) 00352-9
3. 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), 1278–1282 (2014)

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补充材料

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附加信息

利益冲突

No competing interests were disclosed.

数据可用性声明

The datasets generated during and / or analyzed during the current study are available from the corresponding author on reasonable request.

知识共享许可协议

Copyright © 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.