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In this work, we report theoretical analysis on the geometries and optoelectronic properties of a family of ambipolar donor-acceptor-donor (D-A-D) as new conjugated compounds based on hexaazatriphenylene (HAT) derivatives synthesized by Rafael Juarezet al.. The theoretical ground-state geometry and electronic structure of the studied molecules were investigated by the density functional theory DFT-B3LYP/6-31G(d).The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), gap energies and the open-circuit voltage (Voc) of the studied compounds are calculated and discussed.The obtained results show that these compounds can be used in organic photovoltaic devices as an active layer for organic solar cell.

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