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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 10.3: Hauptvortrag

Montag, 16. März 2020, 10:45–11:15, POT 251

Structural dynamics and disorder in halide perovskites — •David Egger — Department of Physics, Technical University of Munich, 85748, Garching, Germany

Halide perovskites (HaPs) are highly promising materials for several optoelectronic applications. HaPs are also very interesting scientifically because of the peculiar structural dynamics that occur in the material. These include the appearance of massive structural disorder and anharmonic effects already at room temperature, which challenge our currnent understanding of coupling between lattice vibrations and optoelectronic properties in a semiconductor.

In this talk, I will present our recent explorations of the consequences of the unusual structural phenomena in HaPs for their optoelectronic properties. Theoretical calculations based on density functional theory, molecular dynamics, and tight-binding modeling will be used to examine the impact of structural dynamics on pertinent device-relevant observables. Consequences of the structural dynamics and anharmonicity in HaPs will be discussed for the charge-carrier mobility, Urbach energy, and defect energetics. It will be shown that the impact of the unusual structural dynamics on the optoelectronic properties of HaPs cannot be neglected when understanding these materials microscopically and designing new functional compounds.