DOI: https://doi.org/10.29363/nanoge.emlem.2022.009
Publication date: 15th July 2022
State-of-the-art first-principles calculations for cubic halide perovskites are performed by assuming that the potential energy felt by electrons is described with the nuclei clamped at their crystallographic positions. This assumption inevitably misses the effect of structural disorder which is ubiquitous in this class of materials, affecting their light-absorbing and emitting properties. Here, we demonstrate the important role of disorder in the electron-phonon physics of cubic perovskites, starting first from its distinct effect on the electronic structure and lattice dynamics. We show that ground-state structural deformations yield large renormalization of the bandgap, dielectric constant, and effective charges, as well as lead to dynamically stable phonons. We include electron-phonon dynamics in our calculations via the special displacement method and show that disorder is critical in the evaluation of phonon-induced bandgap renormalization. We also demonstrate that the effect of disorder is central to diffuse scattering, opening the way to interpret time-resolved phenomena manifested in X-ray or electron diffraction experiments.
This project has received funding from the European Union’s Horizon 2020 research and innovation Programme under grant agreement No 862656 (DROP-IT).
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