Accelerated discovery of OLED materials through atomic-scale simulation

Organic light-emitting diode (OLED) devices are under widespread investigation to displace or complement inorganic optoelectronic devices for solid-state lighting and active displays. The materials in these devices are selected or designed according to their intrinsic and extrinsic electronic properties with concern for efficient charge injection and transport, and desired stability and light emission characteristics. The chemical design space for OLED materials is enormous and there is need for the development of computational approaches to help identify the most promising solutions for experimental development. In this work we will present examples of simulation approaches available to efficiently screen libraries of potential OLED materials; including first-principles prediction of key intrinsic properties, and classical simulation of amorphous morphology and stability. Also, an alternative to exhaustive computational screening is introduced based on a biomimetic evolutionary framework; evolving the molecular structure in the calculated OLED property design space.