SKM 2023 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster Session I
CPP 17.34: Poster
Monday, March 27, 2023, 18:00–20:00, P3
First-principles study of the electronic and optical properties of perovskite solution precursors — •Freerk Schütt1, Ana M. Valencia1,2, and Caterina Cocchi1,2 — 1Carl von Ossietzky Universität, Institut für Physik, Oldenburg, Germany — 2Humboldt-Universität zu Berlin und Iris Adlershof, Berlin, Germany
Metal halide perovskites have shown great promise for next-generation opto-electronic applications but the predominant employment of Pb poses a problem in terms of environmental sustainability of these compounds. Replacing Pb with Sn represents a viable solution, however, despite recent efforts in this direction [1], knowledge of Sn-based perovskites and precursors is to date still insufficient. In a first-principles work based on time-dependent density-functional theory coupled to the polarizable continuum model, we systematically investigate electronic and optical properties of SnI2M4 complexes, with M being common solvent molecules. We find that the structural, electronic, and optical properties are strongly affected by the choice of the solvent. By rationalising the behavior of 14 of such compounds even in comparison with lead-halide counterparts [2,3], we provide useful indications to complement experiments in the choice of the solvent molecules for SnI2-based solution complexes and in their characterization towards the production of thin films [4].
[1] Di Girolamo et al., ACS Energy Lett. 6, 959 (2021). [2] Schier et al., Phys. Status Sol. B 258, 2100359 (2021). [3] Procida et al., PCCP 23, 21087 (2021). [4] Schütt et al., in preparation.