Organic light emitting diodes (OLEDs) are considered to be the future of display technology due to their better color contrast, wider viewing angles, and higher image quality. Today, however, OLED displays still suffer from reliability issues, often due to less efficient blue emitters. Because blue light is of higher energy than red and green, blue light emitting materials must have a higher energy gap between their ground and excited states. The molecules in a higher energy excited state are more likely to undergo changes in molecular geometry that can make OLEDs more prone to degradation and thus decrease in quantum efficiency. To increase the efficiency and lifetime of the blue emitters, it is essential to design a molecule with high band-gap energy, which will be more resistant to fluctuations between the ground and excited states. Recent work has focused on identifying such materials, finding that those with rigid structures, such as TDBA-SAF, show much promise. However, much work remains in developing robust materials with predictable properties. This research focuses on identifying trends among the known blue emitters by theoretically comparing them for molecular conformations, HOMO/LUMO distributions, and absorption and emission spectra using DFT and TD-DFT methods. These trends are applied towards the theoretical design of a novel material to serve as a potential blue emitter with the desired high efficiency and long lifetime.

Identification of trends and theoretical design of novel blue emitters for OLEDs

ACS Fall 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.