Read between the Molecules: Computational Insights into Organic Semiconductors

Abstract

The performance and key electronicproperties of molecular organic semiconductors aredictated by the interplay between the chemistry of themolecular core and the intermolecular factors of whichmanipulation has inspired both experimentalists andtheorists. This Perspective presents major computationalchallenges and modern methodological strategies toadvance the field. The discussion ranges from insightsand design principles at the quantum chemical level, indepth atomistic modeling based on multiscale protocols,morphological prediction and characterization as well asenergy-property maps involving data-driven analysis. Apersonal overview of the past achievements and futuredirection is also provided.