Abstract
Organic photovoltaic (OPV) is a vibrant area within the field of organic electronics (OE). OPV consists in generating electric current after solar light absorption of organic semiconductors. Understanding the photoinduced electronic processes leading to the generation of free charges in organic conjugated molecules and polymers is a tremendous challenge in materials science and physical chemistry. Quantum chemical modeling plays a central role in disclosing the fundamental steps characterizing the photovoltaic processes in organic functional materials. In this chapter, a broad overview concerning the charge generation mechanisms and the quantum chemical methods adopted to model the light-induced processes in soft conjugated materials are presented. Excitonic mechanisms occurring at the organic donor/acceptor interfaces will be discussed, focusing on both time-independent (steady-state) and time-dependent excited-state and charge generation mechanisms.
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