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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 14: Poster Session II - Complex Fluids and Perovskites
CPP 14.23: Poster
Dienstag, 23. März 2021, 16:30–18:30, CPPp
Energetics of lead halide perovskite precursors in different solvents — •Richard Schier1, Ana M. Valencia2, and Caterina Cocchi2 — 1Humboldt-Universität zu Berlin, Physics Department and IRIS Adlershof, 12489 Berlin — 2Carl von Ossietzky Universität Oldenburg, Institute of Physics, 26129 Oldenburg
Lead halide perovskites (LHPs) are an emerging class of solution-processed materials with excellent photovoltaic performance. The characterization of LHP precursors in solution is a lively field of research [1,2]. The goal of this work is to understand the formation and stability of LHP precursors with chemical formula PbX2M4, where X = Cl, Br, I, and M = ACN, DMF, DMSO, GBL, NMP, PC are common solvents. In the framework of density functional theory coupled to the polarizable continuum model to implicitly simulate the solvent cavity, we calculate and analyze the energetics, the structural properties, and the charge distribution in all these systems. Our calculated formation energies are qualitatively in agreement with earlier reports in the literature [1]. With this systematic study we are able to capture general trends: heavier halide species lead to a lower formation energy; the explicit solvent exerts a clear influence on the energetics, on the Pb-X bond lengths and angle, and on the charge distribution within the complexes.
[1] Radicchi et al., ACS Appl. Energy Mater. 2, 3400 (2019)
[2] A.M. Valencia et al., arXiv2012.08440