Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.257
Publication date: 22nd December 2022
Versatile surface functionalization of highly ionic surfaces, ubiquitous among inorganic nanomaterials, remains a formidable challenge in view of inherently non-covalent surface bonding. Colloidal lead halide perovskite nanocrystals (NCs), which are of interest for classical and quantum light generation,[1,2] are one of the examples. Despite some recent empirical progress in surface chemistry of lead halide perovskite NCs, the general strategy towards their robust surface functionalization still remains a challenge.[3] One of the reasons is a limited atomistic understanding of the NC-ligand-solvent interface. Here we would like to present how classical molecular dynamics (MD) simulations can be used in combination with experimental techniques to aid in understanding the surface chemistry of ionic nanomaterials and to guide experimental discovery of new better capping ligands. In particular, we would like to present the first structural investigation of perovskite NC surfaces capped with zwitterionic phospholipid molecules. Combined computational and experimental evidence suggests that the phospholipid ligands bind to the surface of the NCs with both head-groups by displacing native ions of the perovskite. The ligand head-group affinity to the surface is primarily governed by a geometric fitness of its cationic and anionic moieties into the crystal lattice. As a result, stable and colloidally robust nanocrystals of inherently soft and chemically labile lead halide perovskites – FAPbX3 and MAPbX3 (X – Br, I) – can be obtained for the first time with a lattice-matched phosphoethanolamine head-group. Stable surface passivation enables excellent optical performance of the NCs. As an example, alkylphospholipid-capped FAPbBr3 NCs display stable emission with a near-unity photoluminescence quantum yield in a broad concentration range, as well as in thick films. Ligand tail engineering, on the other hand, allows diverse surface functionalization of the NCs, broadening the scope of their potential applications.
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