Modeling the ultimate efficiency of polymer solar cell using Marcus theory of electron transfer

Abstract Polymer solar cell operation is based on the photoinduced charge transfer between polymer donor and acceptor. Marcus theory of electron transfer was applied to calculate the upper limit of the polymer solar cell efficiency in no-recombination approximation. Such calculation becomes possible by optimizing the position of the acceptor LUMO for any band gap value, which in turn maximizes the multiplication product of photocurrent, calculated according to Marcus theory and V oc , which is determined by the difference between the acceptor LUMO and the polymer HOMO. Ultimate efficiency of polymer solar cell critically depends on λ -parameter describing reorientation of neighbouring dipoles in Marcus theory. The model provides a method for selection of optimal acceptor molecules for use in the polymer solar cells.

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