Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices

Electronic processes at organic:organic interfaces: Insight from modeling and implications for opto-electronic devices Interfacial effects play a key role in the electronic and optical processes taking place in opto-electronic devices. Here, we review recent modeling works dealing with the study of the local geometric and electronic structures at organic:organic interfaces and how such interfacial effects can affect the efficiency of charge separation and charge recombination processes-2-Abstract We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between π-conjugated materials in organic opto-electronic devices. First, we provide a critical overview of the current computational techniques used to assess the morphology of organic:organic heterojunctions; we highlight the compromises that are necessary to handle large systems and multiple timescales while preserving the atomistic details required for subsequent computations of the electronic and optical properties. We then review some recent theoretical advances in describing the ground-state electronic structure at heterojunctions between donor and acceptor materials and highlight the role played by charge-transfer and long-range polarization effects. Finally, we discuss the modeling of the excited-state electronic structure at organic:organic interfaces, which is a key aspect in the understanding of the dynamics of photoinduced electron-transfer processes.-3