Interrogating Structure, Dynamics, and Disorder in Organic Semiconductors

The design of π-conjugated polymers for solution-deposited organic semiconductors commonly considers the chemical modulation of (i) the π-conjugated backbone to modify the electronic and optical characteristics and (ii) the alkyl-based side chains to govern solubility. During solution deposition and solidification of the semiconductor, physical interactions among these constituents and their solution environment play an important, yet not well understood, role. Here we will discuss the development of computational models to interrogate how the chemistry of π-conjugated polymers impact polymer structure and dynamics and the resulting properties of materials derived from these building blocks. The chemical insight developed through these investigations is beginning to refine and offer new understanding essential to the development of next generation organic semiconducting active layers.