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

RSC Advances 2026 Open access

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Authors: Rima Heider Al Omari, Ahmed Kareem Obaid Aldulaimi, M. M. Rekha, Subhashree Ray, Omayma Salim waleed, C. P. Surya, Renu Sharma, Vatsal Jain, Hadi Noorizaeh
DOI: 10.1039/d5ra08558f
Cited by: 10
References: 99

Abstract

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.

Fields of Study & Subjects

Perovskite Materials and Applications Quantum Dots Synthesis And Properties Electronic and Structural Properties of Oxides

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
1
Pages
171–195
Publication date
1 January 2026
Language
EN