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Singlet fission (SF) is a multi-exciton generation process that could beharnessed to improve the efficiency of photovoltaic devices. Experimentally,systems derived from the pentacene molecule have been shown to exhibitultrafast SF with high yields. Charge-transfer (CT) configurations are likelyto play an important role as intermediates in the SF process in these systems.In molecular crystals, electrostatic screening effects and band formation canbe significant in lowering the energy of CT states, enhancing their potentialto effectively participate in SF. In order to simulate these, it desirable toadopt a computational approach which is acceptably accurate, relativelyinexpensive, which and scales well to larger systems, thus enabling the studyof screening effects. We propose a novel, electrostatically-correctedconstrained Density Functional Theory (cDFT) approach as a low-cost solution tothe calculation of CT energies in molecular crystals such as pentacene. Here weconsider an implementation in the context of the ONETEP linear-scaling DFTcode, but our electrostatic correction method is in principle applicable incombination with any constrained DFT implementation, also outside thelinear-scaling framework. Our newly developed method allows us to estimate CTenergies in the infinite crystal limit, and with these to validate the accuracyof the cluster approximation.

Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT