SKM 2021 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 13: Molecular Electronics, Hybrid and Perovskite Photovoltaics

CPP 13.1: Invited Talk

Friday, October 1, 2021, 10:00–10:30, H3

Electron-lattice relaxation effects in halide perovskites — •David A. Egger — Technichal University of Munich, Germany

Halide perovskites (HaPs) have shown great promise as materials for applications in energy and optoelectronic devices owing to their fascinating microscopic properties. Of particular scientific interest is the coupling of electronic to lattice-dynamical properties of HaPs, because a comprehensive understanding of it is key to predicting and further improving charge-carrier and optical transport characteristics. In this talk, I will present our recent theoretical findings on electron-lattice relaxation effects in HaPs. Specifically, using molecular dynamics in conjunction with electronic-structure theory, it will be shown that the soft, polar lattice of paradigmatic HaPs leads to a variety of very interesting electron-lattice relaxation phenomena. These include structural anharmonicities, nonlinear electron-phonon couplings and short-range correlated disorder potentials. It will be demonstrated that these mechanisms are key to a microscopic picture of charge-carrier mobilities and optical absorption properties of HaPs.