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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: Poster Session II - Complex Fluids and Perovskites
CPP 14.26: Poster
Tuesday, March 23, 2021, 16:30–18:30, CPPp
Optical properties and structure-property relations of lead halide perovskite building blocks in solution — •Giovanni Procida1, Richard Schier2, Ana Valencia1,2, and Caterina Cocchi1,2 — 1Institut fur Physik, Carl von Ossietzky Universität Oldenburg — 2Institut fur Physik and IRIS Adlershof, Humboldt- Universität zu Berlin
Hybrid metal-halide perovskites are among the best solution-processed currently available. Characterizing the optical properties of their building blocks in different solvents is of great relevance to link the behavior of the precursors to the final thin films. Here, we focus on PbX2(Sol)4 compounds in solution, where X=Cl, Br, and I, and Sol=DMSO, GBL, ACN, DMF, PC, NMP, and, in the first-principles framework of time dependent density functional theory coupled to the polarizable continuum model, we unravel their electronic and optical properties. We find that the energy of the frontier orbitals is modulated by the choice of the solvent. Specifically, electron-withdrawing groups lead to a downshift of both HOMO and LUMO while electron-donating groups give rise to the opposite effect. We also find dependence of the band-gap on the halide species, which in turns influences the energy of the absorption onset.