Document Type: Original Paper


1Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Islamic Republic of Iran


Two organic compounds (SC-23=(E)-2-Cyano-3-(2,3-dimethoxyphenyl) acrylic acid and SC-25=(E)-2-Cyano-3-(2,5-dimethoxyphenyl) acrylic acid) involving methoxy groups as the electron donor and cyanoacrylic acid group as the electron acceptor have been investigated for dye sensitized solar cells. They shows a short-circuit current density (Jsc) of 2.08 and 1.81 mA cm-2, an open circuit voltage (Voc) of 0.55 and 0.53 mV and a fill factor (ff) of 0.66 and 0.62, corresponding to a solar energy to electricity conversion efficiency (η) of 0.75 and 0.59%, respectively. To get further insight into the effect of molecular structure on the performance of DSSC, their geometry and energies of HOMO and LUMO orbitals were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03.