Regensburg 2016 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 11: Poster: Hybrid and Perovskite Photovoltaics

CPP 11.6: Poster

Montag, 7. März 2016, 18:15–21:00, Poster B2

Optoelectronic properties of mixed Pb:Sn methyl-ammonium halide perovskites — •Lars Winterfeld, Ksenia Korshunova, Wichard J.D. Beenken, and Erich Runge — Institut für Physik, Technische Universität Ilmenau, 98693 Ilmenau, Germany

Using ab initio calculations, we investigate systematically the band structures of mixed MA(Pb:Sn)X₃ perovskites, where MA is CH₃NH₃⁺, and X is Cl, Br or I. Here, we focus on the thermodynamically stable mixed structures in the high-temperature cubic phase and compare both DFT and post-DFT methods (including self-consistent GW) with and without spin orbit coupling. Interestingly, the optoelectronic properties are not just a linear combination of the non-mixed parent structures and are not limited by the non-mixed values, which allows band gap engineering. This poster presents detailed numerical results and a selection of over 150 different band structures supplementary to the results outlined in a talk given by our group.