Weiyi Zhang, Panpan Heng, Huishuang Su
Oct 17, 2018
Citations
0
Influential Citations
29
Citations
Journal
The Journal of Physical Chemistry C
Abstract
The electrical and optical properties of four T-shaped (D)2–A−π–A organic dyes, 3-(5-(1,4-bis(4-(diphenylamino)phenyl)-6-methyl-6H-indolo[3,2-b]quinoxalin-8-yl)furan-2-yl)-2-cyanoacrylic acid (1), 3-(5-(1,4-bis(4-(diphenylamino)phenyl)-6-methyl-6H-indolo[3,2-b]azaquinoxalin-8-yl)furan-2-yl)-2-cyanoacrylic acid (2), 2-(5-(4,10-bis(4-(diphenylamino)phenyl)-5-methyl-5H-[1,2,5]thiadiazolo[3,4-b]carbazol-7-yl)furan-2-yl)-2-cyanoacrylic acid (3), and 3-(5-(4,10-bis(4-(diphenylamino)phenyl)-5-methyl-5H-[1,2,5]oxadiazolo[3,4-b]carbazol-7-yl)furan-2-yl)-2-cyanoacrylic acid (4) with triphenylamine as donor, furan as the π group, cyanoacrylic acid as acceptor, as well as different ancillary acceptors, are theoretically investigated by multiscale simulations. On the basis of the isolated dyes, the frontier molecular orbital, the Furster resonance energy transfer, and absorption spectra are studied to explore the effect of different ancillary acceptors. After that, the dye–TiO2-adsorbed system is considered by first p...