Theoretical screening of -NH2-, -OH-, -CH3-, -F-, and -SH-substituted porphyrins as sensitizer candidates for dye-sensitized solar cells.
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.
Ma
Ruimin
R
School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, China.
Guo
Ping
P
Yang
Linlin
L
Guo
Lianshun
L
Zhang
Xianxi
X
Nazeeruddin
Mohammad K
MK
Grätzel
Michael
M