New organic dyes based on phenylenevinylene for solar cells: DFTand TD-DFT investigation

Abstract

In this work, we report five novel organic dyes with donorepeacceptor (DepeA) structure, their conjugated bridge is based onphenylenevinylene and thiophene/furan, the acid 2-cyanoacrylic was used as an electron acceptor (anchoring) group and triphe-nylamine was used as an electron donor group for all compounds. These dyes were studied by Density Functional Theory (DFT) andTime-Dependent DFT (TD-DFT) methods using Becke's three-parameter functional and LeeeYangeParr functional (B3LYP) levelwith 6-31G(d) basis set to investigate their molecular structures, frontier molecular orbitals, optoelectronic properties and ab-sorption spectra as implemented in the Gaussian 09 program. The HOMO (highest occupied molecular orbital), LUMO (lowestunoccupied molecular orbital) levels, gap energy (EHOMOeELUMO) and Voc(open-circuit voltage) of the studied compounds arecalculated and discussed. These properties suggest that these compounds as good candidates for use in organic dye-sensitized solarcells.