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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 57: Hybrid Perovskite and Photovoltaics I (joint session CPP/HL)

CPP 57.9: Vortrag

Mittwoch, 18. März 2020, 11:45–12:00, ZEU 260

How do solvent molecules determine the electronic structure of halide perovskite precursors? — •Ana M. Valencia¹, Richard Schier¹, Oleksandra Shargaieva², Eva Unger², and Caterina Cocchi¹ — ¹Physics Dept., Humboldt-Universität zu Berlin und IRIS Adlershof — ²Helmholtz-Zentrum Berlin, HySPRINT Innovation Lab, Berlin

Hybrid metal-halide perovskites have been demonstrated as excellent candidates for opto-electronic applications such as high-performing solar cells and light-emitting devices. The quality of the resulting materials, and hence their performance, strongly depends on the solution processing conditions. For this reason, it is of paramount importance to gain insight into their initial steps of formation of the solid-state materials. To do so, we investigate the inorganic building blocks of lead-iodide perovskites in DMSO solution. In order to mimic the initial steps of the perovskite nucleation, we consider PbI2(DMSO)4, Pb2I4(DMSO)6, and Pb3I6(DMSO)8, as model compounds treated fully atomistically and quantum-mechanically in the framework of density-functional theory and many-body perturbation theory. Through the analysis of the computed molecular orbitals, optical spectra, and electron and hole densities we discuss and rationalize the role of electronic hybridization between solute and solvent, and the mechanisms that are responsible for the absorption and emission peaks observed in the experiments.