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. 2022 Oct 31;7(12):4232–4241. doi: 10.1021/acsenergylett.2c02123

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Plots of the hole (red) and electron (blue) Kohn–Sham (KS) levels for PEA₂SnI₄ (a), PEA₂PbI₄ (b), PEA₂PbBr₄ (c), and (d) PEA₂PbCl₄ after relaxing in the triplet state (orbital plot isovalue 0.03 au^–3/2). Only PEA₂PbBr₄ and PEA₂PbCl₄ show a localization of the charge carriers in local lattice distortions, indicating the formation of shallow STEs.