Berlin 2024 – scientific programme
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 31: Perovskite and Photovoltaics III (joint session HL/KFM)
KFM 31.13: Talk
Friday, March 22, 2024, 12:45–13:00, EW 203
Stability Enhancement of Mixed-Cation Hybrid Halide Perovskites combining DFT-1/2 with SOC — •Mohammad Moaddeli1, Mansour Kanani1,2, and Anna Grunebohm3 — 1Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, Iran — 2Solar Energy Technology Development Center, Shiraz University, Shiraz, Iran — 3Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) and Center for Interface-Dominated High Performance Materials (ZGH), Ruhr-University Bochum, Germany
Tunable band gaps, easy processing, composition engineering, and enhanced performance make mixed-cation perovskites promising as light absorbers in third generation solar cells. However, stability challenges remain in understanding the underlying mechanisms. This study emphasizes the importance of accurately predicting structural and electronic properties. While density functional theory (DFT) is the preferred method for addressing these, standard exchange-correlation functionals often fail to reproduce the band structure. Therefore, we propose the DFT-1/2 method, which is applied to single- and mixed-cation systems. We explore how the choice of the A-cation modifies the Pb-I scaffold. We find that the addition of Cs and MA to FAPbI3 reduces the dispersion in the scaffold, which has a high potential to reduce the migration of iodide and thus improves the structural stability. Additionally, we compare Born effective charges with and without the SOC effect and the DFT-1/2 approach [1]. [1] M. Moaddeli et al, Phys. Chem. Chem. Phys. 25, 25511 (2023).
Keywords: Perocskite Solar Cell; Density Functional Theory; DFT-1/2 Approach; Rashba Band Splitting