Abstract
Charge separation is one of the crucial processes in the photoelectric conversion of organic photovoltaics. It is considered that organic photovoltaics have low performances because of strong Coulomb attraction. In this work, an entropy-driven charge-separation mechanism was elucidated using a graph algorithm and dynamic Monte Carlo simulations. Helmholtz energies were decreased by entropies, and had a barrier (240–270 meV) at an electron-hole distance of 6 nm; separation efficiencies at interfaces of large donor: small acceptor domains were lower than those at large donor: large acceptor domains, which can be attributed to their higher barrier-separation was promoted by a decreased barrier.
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