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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 9: KFM Poster Session

KFM 9.14: Poster

Monday, March 18, 2024, 18:00–20:00, Poster E

Stability of Mixed Cation Hybrid Perovskites Using DFT -1/2 — Mwanaidi Namisi¹, •Mohammad Moaddeli², Mansour Kanani², and Anna Grünebohm¹ — ¹Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) and Center for Interface-Dominated High Performance Materials (ZGH), Ruhr-University Bochum, Germany — ²Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, Iran

Hybrid perovskites APbX3(A=MA, FA ; X=Br, I) have emerged as prominent materials owing to their diverse applications in photovoltaics [1] and potential for caloric cooling [2]. Their structural stability, polarizability, field-induced changes of entropy as well as their electronic structure depend on the choice of the A and X cations [3]. However, the impact of the choice and combination of these ions is not fully understood. Here, we investigate the structural and electronic properties of hybrid and mixed cation APbX3 using the DFT-1/2 approach. We show that structural stability is enhanced in mixed cation systems and explore the materials* potential for caloric cooling.

References

[1] X. Ma and et. alPhys. Rev. B, vol. 107, p. 184105, 2023. [2] I. BergentiJ. Phys. D: Appl. Phys., vol. 55, p. 11, 2022. [3] M. Moaddeli and et. alPhys. Chem. Chem. Phys, vol. 25, p. 25511, 2023.

Keywords: Hybrid Perovskites; DFT; caloric cooling