Defect Engineering of Metal Halide Perovskite Nanocrystals via Spontaneous Diffusion of Ag Nanocrystals

Abstract

AbstractPerovskite nanocrystals (NCs) have emerged as a promising building block for the fabrication of optic‐/optoelectronic‐/electronic devices owing to their superior characteristics, such as high absorption coefficient, rapid ion mobilities, and tunable energy levels. However, their low structural stability and poor surface passivation have restricted their application to next‐generation devices. Herein, a drug delivery system (DDS)‐inspired post‐treatment strategy is reported for improving their structural stability by doping of Ag into CsPbBr3 (CPB) perovskite NCs; delivery to damaged sites can promote their structural recovery slowly and uniformly, averting the permanent loss of their intrinsic characteristics. Ag NCs are designed through surface‐chemistry tuning and structural engineering to enable their circulation in CPB NC dispersions, followed by their delivery to the CPB NC surface, defect‐site recovery, and defect prevention. The perovskite‐structure healing process through the DDS‐type process (with Ag NCs as the drug) is analyzed by a combination of theoretical calculations (with density functional theory) and experimental analyses. The proposed DDS‐inspired healing strategy significantly enhances the optical properties and stability of perovskite NCs, enabling the fabrication of white light‐emitting diodes.