Theoretical study demonstrates that Lewis base molecules effectively reduce defect energy levels in perovskite surfaces, suggesting improved material performance.
), employing ethylenediamine and iodopentafluorobenzene as excellent passivation molecules. Our theoretical calculations show that the adsorption of these passivation molecules on the Pb-free perovskite surfaces could remove defect energy levels from the bandgap. Particularly, we discuss the effectiveness of a Lewis base to reduce deep defect levels for a Sn-Ge-mixed perovskite. Furthermore, we present a molecule-defect-level interaction model to understand the passivation mechanism, focusing on the chemical effects of Lewis bases/acids.
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Kino et al. (2025) studied this question.
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