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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 10: Focus Session: When theory meets experiment: Hybrid halide perovskites for applications beyond solar I (joint session HL/CPP)
CPP 10.6: Vortrag
Montag, 16. März 2020, 11:45–12:00, POT 251
Computing temperature-dependent band gap distributions of halide perovskites with a first-principles tight-binding approach — •Maximilian J. Schilcher1, Matthew Z. Mayers2, Liang Z. Tan3, David R. Reichman2, and David A. Egger1 — 1Department of Physics, Technical University of Munich, 85748 Garching, Germany — 2Department of Chemistry, Columbia University, New York, NY 10027, USA — 3Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
Due to their remarkably soft lattice and large temperature-induced nuclear fluctuations, it is challenging to understand the microscopic origin of the fascinating optoelectronic properties of halide perovskites (HaPs). In order to reveal their electronic and optical characteristics, one can apply well-established theoretical methods, such as density functional theory (DFT). However, conventional DFT calculations are limited in addressing the impact of complex structural effects in HaPs that require the simulation of large supercell sizes and nuclear dynamical phenomena.
In this work, we employ a recently developed tight-binding (TB) approach [1], which is parametrized on the basis of DFT calculations, and apply it to trajectories obtained from efficient molecular dynamics calculations at various temperatures. We compute dynamic band-gap distributions for several HaPs to estimate the influence of temperature on these distributions, in order to explain the electronic and optical characteristics of HaPs around room temperature.
[1] M. Z. Mayers, et al., Nano Lett. 18, 8041-8046 (2018).