We study the optoelectronic properties of some recently synthesized D-A-D chromophores which are susceptible for superior intramolecular charge transfer (ICT) property. Our first principle calculations reveal that, the chromophores have enhanced charge transfer probability in the excited state in comparison to their corresponding ground states indicating faster electron injection at the interface of dye-semiconductor composites. We compute the photovoltaic properties of the dyes with and without substitution and way out a root for optimizing the device performance. Finally, dye-TiO2 QD composite systems are studied as a model for realistic photovoltaic device. (C) 2016 Elsevier B.V. All rights reserved.