Abstract
The dependence of charge-transfer states on interfacial geometry at the phthalocyanine/fullerene organic photovoltaic system is investigated. The effect of deviations from the equilibrium geometry of the donor-donor-acceptor trimer on the energies of and electronic coupling between different types of interfacial electronic excited states is calculated from first-principles. Deviations from the equilibrium geometry are found to destabilize the donor-to-donor charge transfer states and to weaken their coupling to the photoexcited donor-localized states, thereby reducing their ability to serve as charge traps. At the same time, we find that the energies of donor-to-acceptor charge transfer states and their coupling to the donor-localized photoexcited states are either less sensitive to the interfacial geometry or become more favorable due to modifications relative to the equilibrium geometry, thereby enhancing their ability to serve as gateway states for charge separation. Through these findings, we eludicate how interfacial geometry modifications can play a key role in achieving charge separation in this widely studied organic photovoltaic system.
Published Version
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