Regensburg 2022 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 30: Poster 2
HL 30.37: Poster
Donnerstag, 8. September 2022, 11:00–13:00, P3
First-principles study of perovskite/halide interfaces — •Samuele Spreafico and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer Chemistry Center, FAU Erlangen-Nürnberg, Germany
Lead halide perovskites are a promising new class of semiconductors, which are easy and cheap to process and show high efficiency in optoelectronic applications. Photovoltaic engineering requires a controlled integration of the photo-active perovskite into a multi-layer heterostructure or quantum dot composite [1]. However, the interfaces in these devices unavoidably affect their optical response, for example the photoluminescence quantum yield. Here we present a density-functional theory investigation on the properties of the interfaces in a composite of CsPbBr3 quantum dots embedded in a CsBr or NaBr matrix. First we performed a systematic screening of the structure and chemical composition of the interfaces. For the most stable configurations we determined the band alignments and we show how the band offsets at these interfaces depend on the interface structure, which can be tuned by changing synthesis conditions.
[1] B. Chaudhary, Y.K. Kshetri, H.S. Kim, S.W. Lee, T.H. Kim,
Nanotechnology 32 (2021) 502007