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Based on first-principles calculations, we show that chemically active metalns2 lone pairs play an important role in exciton relaxation and dissociation inlow-dimensional halide perovskites. We studied excited-state properties ofseveral recently discovered luminescent all-inorganic and hybridorganic-inorganic zero-dimensional (0D) Sn and Pb halides. The results showthat, despite the similarity in ground-state electronic structure between Snand Pb halide perovskites, the chemically more active Sn2+ lone pair leads tostronger excited-state structural distortion and larger Stokes shift in Snhalides. The enhanced Stokes shift hinders excitation energy transport, whichreduces energy loss to defects and increases the photoluminescence quantumefficiency (PLQE). The presence of the ns2 metal cations in the 0D halideperovskites also promotes the exciton dissociation into electron and holepolarons especially in all-inorganic compounds, in which the coupling betweenmetal-halide clusters is significant.

Impact of Metal ns2 Lone Pair on Luminescence Efficiency in Low-Dimensional Halide Perovskites