Density functional theory-accelerated design of perovskite quantum dots: unlocking atomic-level control for next-generation optoelectronics and sensors

conversion under strain. These predictive insights-validated across LEDs, photodetectors, and sensors-establish DFT as a high-throughput engine for designing stable, defect-tolerant, and compositionally tunable PQDs, providing the most comprehensive DFT-driven framework to date for both lead-halide and emerging lead-free perovskite quantum dot technologies.