2015 Volume 54 Issue 6 Pages 561-569
Organic optoelectronic materials are under widespread development to complement or displace existing materials. These materials are selected or designed according to their internal optoelectronic and condensed-phase properties with concern for efficient charge injection and transport, and desired chemical and thermophysical stability. The chemical design space for organic optoelectronic materials is enormous and there is urgent need for the development of computational approaches to help identify the most promising solutions for experimental development, and to advise the selection of materials for use in optimized applications. In this paper we present examples of atomic-scale simulation approaches available to analyze and evaluate potential organic material solutions for diverse applications, with an emphasis on organic light-emitting diode (OLED) materials.