title: Theoretical screening of -NH2-, -OH-, -CH3-, -F-, and -SH-substituted porphyrins as sensitizer candidates for dye-sensitized solar cells.
abstract: Following former studies, the donor-acceptor combinations of -NH(2)-substituted porphyrin donor and the acceptors C, D, E, F, H and G, those of -OH-, -CH(3)- and -Ph-substituted porphyrins as well as porphine donors and the acceptors E, G, and H, and those of -F- and -SH-substituted porphyrin donors and the acceptor G as novel sensitizer candidates have been designed and calculated at the density functional B3LYP level. The result shows that -NH(2)-, -OH- and -CH(3)-substituted porphyrins as donors combined with the acceptor G are very promising to provide good performances as sensitizers because of their smaller HOMO-LUMO gaps, much red-shifted absorption bands, and good frontier molecular orbital spatial distributions. They are all promising to challenge the current photon-to-current conversion efficiency record 7.1% of porphyrin-sensitized solar cells in which the -NH(2)-substituted porphyrins as donors combined with the acceptor G are the best systems.
authors.affiliation: School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, China.
authors.forename: Ruimin
authors.initials: R
authors.lastname: Ma
authors.forename: Ping
authors.initials: P
authors.lastname: Guo
authors.forename: Linlin
authors.initials: L
authors.lastname: Yang
authors.forename: Lianshun
authors.initials: L
authors.lastname: Guo
authors.forename: Xianxi
authors.initials: X
authors.lastname: Zhang
authors.forename: Mohammad K
authors.initials: MK
authors.lastname: Nazeeruddin
authors.forename: Michael
authors.initials: M
authors.lastname: Grätzel