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WW10.06 - Substitutional Design of Subphthalocyanine Derivatives: An Ab-Initio Study 
April 25, 2014   3:45pm - 4:00pm

Boron subphthalocyanine chloride is a promising organic photovoltaic donor material, having the highest reported open circuit voltages among bilayer OPVs when coupled with C60. We designed analogues of this molecule where boron and chlorine were substituted with other trivalent cations and halogen elements, respectively. Structure and electronic properties were explored using Density Functional Theory (DFT) with added Van der Waals interactions. Relaxed molecular morphologies revealed and inverse relation with the degree of openness of the porphyrin ring umbrella and the diameter of the trivalent site. From the relaxed molecular morphologies, time-dependent DFT was used to compute the absorption spectra. Crystal structures were predicted for each designed molecule. The energies of electronic and optical excitations of the crystals were calculated using the GW/Bethe-Salpeter equation method. We found that exciton binding energies are strong in these materials (~0.5 eV for B-SubPc-Cl) and significantly affect the optical absorption spectra.

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