Organic semiconductors are derived from π-conjugated molecules or polymers, whose chemical composition and structure are only limited by the imagination of the synthetic chemist – or, perhaps in the future, are determined through machine-learned paradigms. The structure of organic semiconductors are also determined by their processing environment. Currently, how molecular design and processing are interwoven to result in semiconducting materials with optimal performance remains a mixture of art and science. Here we will discuss the development of atomistic-scale models that bring together molecular topology and processing conditions to provide first-principles insight into the physicochemical connections that are required to be controlled.

From molecules to organic semiconductors: The challenges of processing and polymorphs from the perspective of modeling

ACS Spring Meeting 2021

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