Theoretical investigation of phenothiazine-triphenylamine-based organic dyes with different π spacers for dye-sensitized solar cells.
Three phenothiazine-triphenylamine-based organic dyes (CD-1, CD-2 and CD-3) are designed based on the dye WD-8. The geometries, electronic structures, and electronic absorption spectra of these dyes before and after binding to TiO2 are studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The calculated geometries indicate that these dyes show good steric hindrance effect which is advantage to inhibit the close intermolecular π-π aggregation effectively. The lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels of these dyes could ensure positive effect on the process of electron injection and dye regeneration. The simulated spectra of CD-1∼3 show better absorption than that of WD-8 in the low energy zone. All the calculated results demonstrate that these dyes could be used as potential sensitizers for DSSCs and show better performances than WD-8.
['Chen|Ximing|X|', 'Jia|Chunyang|C|', 'Wan|Zhongquan|Z|', 'Zhang|Jiaqiang|J|', 'Yao|Xiaojun|X|']
D000814:Aniline Compounds D004396:Coloring Agents D011211:Electric Power Supplies D004583:Electrons D008958:Models, Molecular D010640:Phenothiazines D012993:Solar Energy D013056:Spectrophotometry, Ultraviolet
Different π spacer Density functional theory (DFT) Time-dependent density functional theory (TD-DFT) Potential sensitizer Dye-sensitized solar cells (DSSCs) Starburst electron donor