SKM 2023 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 6: Perovskite and photovoltaics I (joint session HL/CPP)
CPP 6.4: Talk
Monday, March 27, 2023, 10:15–10:30, JAN 0027
Efficient Modeling Workflow for Accurate Electronic Structures of Hybrid Perovskites — Julian Gebhardt1,2, •Wei Wei1,2, and Christian Elsässer1,2,3 — 1Fraunhofer IWM, 79108 Freiburg — 2Cluster of Excellence livMatS, University of Freiburg — 3Freiburg Materials Research Center, University of Freiburg
Hybrid organic-inorganic halide perovskites are the most promising photovoltaic absorber materials to substitute or complement silicon in high-efficiency solar cells. These hybrid materials are often constrained by their low stability and critical elements like lead. Computational high-throughput screening studies, based on solid-state electronic-structure theory, are useful to identify promising substitute materials with targeted properties. In this work, we present an efficient computational approach based on density-functional theory, which is suitable to predict band gaps for arbitrary compounds reliably and in good quantitative agreement with experimental band gap data for known compounds. This approach is described and demonstrated for the building blocks of one of the most promising hybrid perovskites, namely, (HC(NH2)2)xCs1−xPb(IyBr1−y)3, with x and y varied between zero and one.
J. G. et al. J. Phys. Chem. C 2021 125, 18597.