Tailoring π-Frameworks of Carbonyl/Nitrogen MR-TADF Emitters By Smart Embedding of Carbazole and Pyrene for Advanced Optoelectronics
Implementing Organization
Indian Institute Of Technology Roorkee
Principal Investigator
Prof. K R JustinThomas
Indian Institute Of Technology Roorkee
krjt8fcy@iitr.ac.in
Project Overview
The advent of multi-resonant thermally activated delayed fluorescence (MR-TADF) has revolutionized the design of organic light-emitting diode (OLED) materials by enabling narrowband emission with high efficiency. Among these, carbonyl–nitrogen (C=O/N)-based MR-TADF systems have emerged as promising candidates owing to their intrinsic resonance character, rigid scaffolds, and synthetic accessibility. However, the current design paradigms often rely on limited π-systems and lack diversity in core architecture, restricting the scope for emission tunability and further performance enhancement. In this project, we propose a systematic design and development of C=O/N-based MR-TADF emitters by integrating carbazole and polyaromatic fragments such as fluorene, phenanthrene, pyrene, naphthalimide, coumarin, fluorenone, etc. into the MR core. This strategy aims to extend conjugation, modulate short-range charge transfer (SRCT) characteristics, and fine-tune the donor–acceptor interactions, leading to better control over excited-state dynamics, ΔEST reduction, and enhanced RISC rates. By engineering both the core and periphery through fusion, substitution, and locking strategies, we seek to develop colour-pure, high-efficiency emitters with emissions ranging from deep blue to red. The proposed work will combine DFT/TDDFT-based theoretical screening, modular organic synthesis, comprehensive photophysical and electrochemical characterization, and OLED device fabrication to evaluate structure–property–function relationships. The project is expected to generate a library of MR-TADF materials with tunable photophysical properties, address key limitations of existing MR emitters (e.g., slow RISC, efficiency roll-off), and contribute significantly to the development of next-generation display and lighting technologies. By harnessing rational molecular design and advanced characterization, this project aligns with India's growing thrust on self-reliant energy-efficient optoelectronics and offers strong potential for high-impact publications and translational research outcomes.