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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 22: Perovskite and Photovoltaics II (joint session HL/KFM)

KFM 22.6: Talk

Thursday, March 21, 2024, 10:45–11:00, EW 203

Predicting Optoelectronic Performance: A First-Principles Analysis of Carrier Recombination in Metal Halide Perovskites — •Utkarsh Singh and Sergei I. Simak — Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83, Linköping, Sweden

Unveiling the full potential of Metal Halide perovskites (MHPs) for optoelectronic applications depends on understanding factors influencing device performance, specifically the interplay between radiative and non-radiative recombination at various carrier densities. We explore these processes, laying the foundation for enhanced device functionality and tailored design approaches. We implement the calculation of carrier recombination facilitated through direct and phonon-assisted mechanisms via a first-principles approach. Using methods at and beyond the level of density functional theory, we highlight the role of MHP constituents and the contribution of various factors towards carrier dynamics. The primary focus is on MHPs CsPbI3 and its lead-free counterpart CsSnI3, where high radiative and low non-radiative recombination rates are favorable for potential use as LEDs. We reveal how these processes depend on the material's electronic structure, dictating the phase space available for charge carrier interactions [1]. An in-depth understanding of principles governing recombination dynamics, implemented in a predictive framework, may significantly impact advancements in this field.

[1] F. Yuan et al., "Bright and stable near-infrared lead-free perovskite light-emitting diodes", Nature Photonics (2023, accepted).

Keywords: metal halide perovskites; radiative and non-radiative recombination; density functional theory; CsPbI3 and CsSnI3