%0 Journal Article %J Journal of Molecular Modeling %D 2016 %T Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study %A Biswas, Abul Kalam %A Barik, Sunirmal %A Das, Amitava %A Ganguly, Bishwajit %K DFT %K Dye-sensitized solar cells %K Organic dyes %K Position effect %K TD-DFT %X

We have reported a number of new metal-free organic dyes (2-6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as pi-spacers, and a cyanoacrylic acid acceptor group. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed to examine the influence of the position of the donor nitrogen atom and pi-conjugation on solar cell performance. The calculated electron-injection driving force (Delta G(inject)), electron-regeneration driving force (Delta G(regen)), light-harvesting efficiency (LHE), dipole moment (mu(normal)), and number of electrons transferred (Delta q) indicate that dyes 3, 4, and 6 have significantly higher efficiencies than reference dye 1, which exhibits high efficiency. We also extended our comparison to some other reported dyes, 7-9, which have a donor nitrogen atom in the middle of the ring system. The computed results suggest that dye 6 possesses a higher incident photon to current conversion efficiency (IPCE) than reported dyes 7-9. Thus, the use of donor groups with peripheral nitrogen atoms appears to lead to more efficient dyes than those in which the nitrogen atom is present in the middle of the donor ring system.

%B Journal of Molecular Modeling %I SPRINGER %C 233 SPRING ST, NEW YORK, NY 10013 USA %V 22 %P 121 %8 JUN %G eng %N 6 %3

Foreign

%4 1.438 %R 10.1007/s00894-016-2976-2