Theoretical investigation of self-assembled donor-acceptor phthalocyanine complexes and their application in dye-sensitized solar cells.
A theoretical investigation of self-assembled donor-acceptor dyads (ZnPca, ZnPcb and ZnPcc) formed by axial coordination of zinc phthalocyanines appended with 4-carboxyl pyridine has been conducted with the density functional theory (DFT) method and time-dependent DFT (TD-DFT) calculations. A comparison between the molecular structures, atomic charges, molecular orbitals, UV-vis spectra and infrared (IR) spectra has been studied. Further, as sensitizers for the TiO2-based dye-sensitized solar cells, the photovoltaic performances have been investigated. The ZnPcc-sensitized solar cell exhibits a higher conversion efficiency than the ZnPcb and ZnPca-sensitized ones under AM 1.5G solar irradiation, while the ZnPca-sensitized cell performs the poorest due to the lack of peripheral substituents (n-butyoxyl groups) which can be confirmed by the result of the theoretical research. It shows that the directionality of charge transfer in the self-assembled donor-acceptor dyads is important and benefit for the efficiency of the DSSC.
Yangtze River Fisheries Research Institute, Chinese Academy of Fishery Sciences, Wuhan 430223, PR China; College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, PR China.
Lijuan
L
Yu
College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, PR China.
Li
L
Lin
College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, PR China.
Yuwen
Y
Liu
College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, PR China. Electronic address: lirj@whu.edu.cn.
Renjie
R
Li
D004396:Coloring Agents / Q000737:chemistry*; D007211:Indoles / Q000737:chemistry*; D054833:Isoindoles; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D012993:Solar Energy; D017967:Zinc Compounds
D004396:Coloring Agents; D007211:Indoles; D054833:Isoindoles; D009942:Organometallic Compounds; D017967:Zinc Compounds; C052159:Zn(II)-phthalocyanine; C013647:phthalocyanine
Axial coordination; Density functional calculations; Dye-sensitized solar cell; Self-assembled; Zinc phthalocyanine