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

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Authors

Soufiane Elhadfi¹

1. Moulay Ismail University

Conference / event

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

Poster summary

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.

Keywords

DFT, Physical propreties, Perovskite

Research areas

Physics

References

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)

Funding

No data provided

Supplemental files

No data provided

Additional information

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 © 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.