Regensburg 2022 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 2: Computational Materials Modelling: Energy Materials

MM 2.10: Vortrag

Montag, 5. September 2022, 12:45–13:00, H44

Bonding descriptor based approach for analysing and finding new Photovoltaic absorbers — •Jakob Johannes Lötfering and Matthias Wuttig — RWTH Aachen University, Aachen, Germany

The discovery of Halide Perovskites as good Photovoltaic absorbers and their rapid optimization lead to the question whether there are other materials yet undiscovered for Photovoltaic applications. In order to find new Photovoltaic absorbers, many approaches focus on structural data. We propose a bonding descriptor based approach using two quantities called electrons shared (ES) and electrons transferred (ET), which can be calculated using Density Functional Theory (DFT) calculations. ES and ET are derived from the Quantum Theory of Atoms in Molecules (QTAIM). The first quantity we employ is twice the delocalization index (δ(Ω′,Ω)) between neighboring atoms. The second one is the number of electrons transferred to/from an atom compared to the unbonded atom. δ(Ω′,Ω) is a measure for the number of electron pairs shared between two atoms. It can be obtained by integrating the exchange-correlation pair density over two domains Ω and Ω′, which correspond to the two atoms. ES and ET have already shown to be good bonding descriptors and property predictors, e.g. for Halide Perovskites and Phase Change Materials. We propose that these quantities can also be used to analyse chemical bonding in Photovoltaic absorbers and predict novel materials in this category.