Quantum Label of Organic Acid Ligands-Determined CsPbBr3 Perovskite Magic-Sized Clusters

A strategy for synthesizing stable, pure, and excellent luminescent perovskite magic-sized clusters (PMSCs) by optimizing ligands is proposed. The optimal ligand pair was selected from methylphosphonic acid (MPA), valeric acid (VA), and butanesulfonic acid (BA) ligands in conjunction with ethylenediamine (EDA), respectively. Through ligand-assisted reprecipitation (LAPR) method, MPA–EDA CsPbBr 3 PMSCs with high photoluminescence quantum yield (PLQY) of up to [Formula: see text]72% and excellent stability were optimized. By the density of states (DOS) analysis, the differences in luminescence properties were explored to originate from Pb(6s)–Br(4p) hybridization, and the hypothesis of constructing quantum maps of functional materials based on valence electron orbital hybridization was proposed. The above results provide a reliable experimental and theoretical direction for the future application of quantum label PMSCs in the field of optoelectronic devices.