Computational Chemistry at the service of innovation and sustainable development Investigating new light emission mechanisms with applications in OLEDs

Abstract

With the increasing trend in the use of electronic devices equipped with screens, the sustainability and power consumption become more important. Thus, OLED (Organic Light-Emitting Diodes) devices based on Thermally Activated Delayed Fluorescence (TADF) allow the production of advanced light emission devices with low energy consumption and (heavy) metal-free. Among the possible emitting molecules, heterodoped nanotriangulenes offer a promising alternative, provided the energy difference between their singlet and triplet excited states is low enough. This property can be accurately studied with sophisticated quantumchemical methods such as CASSCF, NEVPT2 or SCS-CC2, instead of TD-DFT, for the systems tackled here.