Regensburg 2022 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 20: Perovskite and Photovoltaics 2 (joint session HL/CPP/KFM)

KFM 20.8: Vortrag

Mittwoch, 7. September 2022, 17:15–17:30, H34

Electronic structure prediction of hybrid organic-inorganic metal halide perovskites using cost-effective DFT-1/2 methodMohammad Moaddeli und •Mansour Kanani — Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, Iran

Hybrid organic-inorganic metal halide perovskites (OIHPs) have attracted much attention in the last decade because of tunable photovoltaic performance and low fabrication cost. Regarding the tunable parameters for controlling the fundamental properties of OIHPs, recent computational and data-driven based approaches can accelerate new material prediction procedure significantly. Density functional theory (DFT) is considered as fundamental block of many multiscale, high-throughput and data-driven approaches typically. However, because of complexity of electronic orbital in OIHP as well as high sensitivity of regarding properties to atomistic configuration, employing conventional computational approaches faces many obstacles or needs very expensive corrections. Underestimation of routine functionals used in DFT calculations push people apply expensive approaches such as hybrid functionals and GW approximation. Here, DFT-1/2 method with a normal computational cost has been used for determining not only the band gap but also the true form of valence and conduction bands of OIHPs. The results showed that, the method could preserve the known Rashba band splitting in the conduction band of mixed-cation perovskites, which is the source of longer carrier lifetime behavior.

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