Towards data-enabled discovery and design of organic semiconductors

Abstract

Chemists have the capability to tune the electronic, redox, and optical properties of π-conjugated molecules and polymers, which in turn are used as the building blocks to develop organic semiconductors. In these materials, the nature of the molecular-scale solid-state packing arrangement dictates performance, rendering knowledge as to how materials processing impacts these arrangements critical. Currently, there exist few hard-and-fast rules that combine molecular design and process conditions in the discovery of new organic semiconductors, as the understanding that links these domains is quite limited. Here, we will discuss the development of data-enabled tools, including an open-access database dedicated to crystalline organic semiconductors, that aim to seek out physicochemical understanding across the multiple physical and chemical scales that dictate performance and offer machine-based discovery and design of new generations of organic semiconductors.