Taming defects in halide perovskites: insights from atomistic simulations
Shuxia Tao a
a Applied Physics, Eindhoven University of Technology, NL
NIPHO
Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO22)
Online, Spain, 2022 February 14th - 15th
Organizers: Giulia Grancini, Mónica Lira-Cantú and Silvia Colella
Invited Speaker, Shuxia Tao, presentation 009
DOI: https://doi.org/10.29363/nanoge.nipho.2022.009
Publication date: 11th November 2021

Like any other semiconductors, the defects in halide perovskites determine the performance and long-term stability of the resulting devices. Understanding their electronic properties and their impact on chemical stability and the interplay of the two are paramount. In this talk, I will present our recent findings on these aspects using atomistic simulations from DFT and reactive molecular dynamic simulations. By determining the electronic levels and dynamical properties of several types of defect, we identify harmful defects that lead to recombination losses and chemical degradations. We show several strategies (composition engineering, adding additives, optimizing crystallization kinetics, interface engineering, etc.) in mitigating and passivating these defects.

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