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Regensburg 2019 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 40: Perovskite and Hybrid Photovolatics I (joint session HL/CPP)

HL 40.10: Vortrag

Donnerstag, 4. April 2019, 12:00–12:15, H36

Describing the Optoelectronic Properties of Halide Perovskites with a Tight Binding Approach — •Maximilian J. Schilcher1, Matthew Z. Mayers2, Liang Z. Tan3, David R. Reichman2, and David A. Egger11Institute of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany — 2Department of Chemistry, Columbia University, New York, NY 10027, USA — 3Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

The intriguing optoelectronic properties of halide perovskites (HaPs) have invoked the development of new solar cells with enormous power conversion efficiencies. However, it is still not understood how these op- toelectronic properties can emerge despite the remarkably soft lattice of HaPs. Theoretical calculations reveal important structure-function relations, yet are often limited by computational costs. We aim for de- veloping theoretical tools that enable the simulation of HaPs with low computational costs, since for the calculation of realistic properties large super cells are often required. Their simulation via more conventional theoretical tools, such as density functional theory (DFT), can be challenging or even impossible. An efficient approach to model large-scale system sizes is the tight binding (TB) formalism. Here, we develop a TB parametrization for the HaP methylammonium lead bromide by projecting the Bloch wave functions on the basis functions corresponding to specific orbital sites of the atoms. This allows us to examine the impact of ionic composition and the effect of dynamical structural distortions on the optoelectronic properties of HaPs.

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