Publication date: 8th January 2019
Two small push-pull π-conjugated organic molecules have been studied in the context of their use as donors in bulk heterojunction (BHJ) organic solar devices. In vacuum-evaporated solar cells SA321 showed a better power conversion efficiency (5.1%) with respect to TV38 (2.2%). Along with their electron-acceptor counterpart, the SA321 molecule based photovoltaic cells have higher efficiency, irrespective of whether the active layer is solution-processed or vacuum-processed. It has been suggested that this improvement arises from improved exciton diffusion. With this study we want to depict the multilevel computational protocol designed to provide a theoretical rationalization for the SA321 and TV38 electronic and excitonic properties at the solid-state. In order to gain access to the morphology of these materials, we performed classical Force Field (FF) Molecular Dynamics (MD) simulations on the pristine SA321 and TV38 molecules. On these morphologies, we carried out Time Dependent Density Functional Theory (TD-DFT) and MicroEletrostatic calculations to evaluate respectively the conformational and the electrostatic component to the first singlet excited state energetic disorder. Then, we estimated the internal and external reorganization energies as well as the excitonic couplings between neighboring molecules that were injected into the energy transfer rate expression taken from the semiclassical Marcus theory. Based on these rates, kinetic Monte Carlo (KMC) simulations were performed which yielded the diffusion coefficient and the exciton diffusion length.
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