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HL: Fachverband Halbleiterphysik

HL 1: Perovskite and Photovoltaics I (joint session HL/KFM)

HL 1.10: Vortrag

Montag, 17. März 2025, 12:00–12:15, H13

Dynamics of electronic surface states in halide perovskites using machine-learning force fields — •Frederico Delgado¹, Frederico Simões¹, Waldemar Kaiser¹, Leeor Kronik², and David A. Egger¹ — ¹Physics Department, TUM School of Natural Sciences, Technical University of Munich, Germany — ²Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Israel

The photovoltaic performance exhibited by bulk halide perovskites (HaPs) hinges on their excellent optoelectronic properties, which have been extensively investigated. Nonetheless, extended defects like surfaces are ubiquitous, and as such, their impact on such properties requires further, careful investigation. Rigorous examination of dynamics in this context through ab-initio molecular dynamics implies large computational costs, which are here circumvented by the use of machine learning (ML) force fields. In this study, we demonstrate the transient and shallow nature of surface states in CsPbBr₃. We shed light on the mechanisms which underpin the behaviour of such states through the framework of local, internal dipoles. Our results aid in rationalizing the benign nature of surfaces in CsPbBr₃, and further the understanding of the correlation between structural dynamics and optoelectronic properties of HaP surfaces.