Effects of the bridge unit in D‐π‐A architecture to improve light harvesting efficiency at DSSCs: A first principle theoretical study

This work systematically has investigated on the issues of spacer modified at D‐π‐A based organic sensitizers for Dye‐Sensitized Solar Cells (DSSCs). The rigidity of the donor and electron acceptor namely triphenylamine and 2‐cyanobut‐2‐enoic acid with good electron with drawing moiety are used for this study. The first principle theoretical calculations, the general effects of electron flow/electron injection in the π‐spacer based modified organic sensitizers are initially examined and explained. All the computations were carried out within the DFT and TD‐DFT framework, using the B3LYP functional. The solvation effects were incorporated using the Conductor like Polarized Continuum Model (C‐PCM) for the acetonitrile (CH3CN). Finally, the photovoltaic effective factors like the light harvesting properties and vertical dipole moment are evaluated and could be practically useful to achieve the efficiency of the studied dyes in DSSCs devices. © 2017 American Institute of Chemical Engineers Environ Prog, 37: 1403–1410, 2018