Paper 14109-14
Paper 14109-14
Tunable intramolecular and intermolecular excited-state dynamics driving single-component white emitter for the simplified white OLED
On demand | Presented live 14 April 2026 
Abstract
This study presents the design and characterization of a single-molecule white-light emitter for organic light-emitting diode (OLEDs) as an alternative to conventional RGB-based white OLEDs (WOLED), which often suffer from excitonic imbalance and interfacial quenching. The solid sample of the synthesized compound exhibits dual emission arising from distinct excited-state processes. The high-energy blue emission is from an intramolecular charge-transfer state, and the low-energy yellow emission is from excimer formed due to intermolecular interactions. The compound displays high glass-transition and melting temperatures. Time-dependent density functional theory calculations using the optimally tuned ω*B97XD functional provided insight into monomeric and excimer excited-state wavefunctions. The emitter was implemented for a host-free WOLED and, under reduced intermolecular interactions, for blue OLED, demonstrating its versatile applicability. Acknowledgement: The Research Council of Lithuania (LMTLT) is acknowledged for the funding, contract No. P-DAK-26-1.
Presenter
Ehsan Ullah Rashid
Kaunas Univ. of Technology (Lithuania)
Ehsan Ullah Rashid is currently pursuing his doctoral studies in Materials Engineering at Kaunas University of Technology, Lithuania. He earned his master’s degree in chemistry from the University of Agriculture, Faisalabad, Pakistan. His research focuses on the design and photophysical exploration of organic semiconducting materials for organic light-emitting diodes and hole-transporting materials for perovskite solar cells. Ehsan’s interests extend to quantum chemical calculations and the theoretical understanding of electronic transitions in advanced organic compounds. By integrating computational modelling with experimental analysis, his work aims to establish molecular-level insights into the excited-state dynamics of novel optoelectronic materials.
He has co-authored over 20 peer-reviewed publications in international journals, contributing significantly to the understanding and development of functional materials for next-generation optoelectronic devices.