Surface Engineering and Ligand Design for Perovskite Quantum Dot Stability: Computational Insights and Degradation Mechanisms

ABSTRACT Perovskite quantum dots (PQDs) exhibit exceptional optoelectronic properties but suffer from severe instability under ambient conditions, limiting their commercial viability. This review systematically examines the degradation mechanisms of PQDs and presents computational strategies for rational surface engineering and ligand design. We analyze the thermodynamic origins of instability, including moisture‐induced decomposition, oxygen‐mediated oxidation, thermal degradation pathways, and light‐induced phase transitions. Density functional theory (DFT) calculations reveal critical surface defect chemistry and binding energies that govern ligand‐surface interactions. Machine learning‐assisted screening approaches have emerged as promising tools for prioritizing ligand candidates based on electronic descriptors and steric parameters, although experimental validation of fully predictive workflows remains limited. We critically evaluate surface engineering approaches including multidentate ligand passivation, inorganic shell encapsulation, mixed‐halide stabilization, and A‐site cation engineering. Computational insights demonstrate how tailored ligand architectures can simultaneously enhance moisture resistance, suppress ion migration, and maintain quantum confinement. The integration of high‐throughput computational screening with experimental validation provides a roadmap for designing next‐generation stable PQDs. This work bridges fundamental degradation science with practical stabilization strategies, offering guidelines for developing robust perovskite quantum dots for optoelectronic applications.

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