【摘 要】
：
The Ru(II)sensitizers,[((HOOC)n-(Pc))Ru(NCS)2]2-(labeled as Pc-n; n = 0-4,Pc = phthalocyanine)and [((HOOC)n-(TBPor))Ru(NCS)2]2-(Por-n; n = 0-4,TBPor = tetrabenzoporphyrin),for solar cells have been st
【机 构】
：
Key Laboratory of Functional Inorganic Material Chemistry of Education Ministry,School of Chemistry
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The Ru(II)sensitizers,[((HOOC)n-(Pc))Ru(NCS)2]2-(labeled as Pc-n; n = 0-4,Pc = phthalocyanine)and [((HOOC)n-(TBPor))Ru(NCS)2]2-(Por-n; n = 0-4,TBPor = tetrabenzoporphyrin),for solar cells have been studied on their optoelectronic and redox properties using density functional theory(DFT)and time-dependent DFT(TD-DFT).The number of carboxylic groups bonding to tetrapyrrolic ligands can fine-tune electronic structures and absorption transitions.The tetrapyrrolic macrocycles are the ideal spot to accommodate excited electrons.Analyses on both atomic electron-spin density and electronic structures reveal that one-electron oxidation of Pc-n and Por-n occurs around ruthenium and-NCS moieties; in contrast,that of [(Pc)Ru(Py-COOH)2](PcRuPy,Py = pyridine)was calculated to be macrocycle-based,agreeing with experimental observation.Additionally,intensities of Q absorption bands of Pc-n and Por-n have been calculated to be strongly enhanced upon increasing the carboxylic acid number.In brief,the present calculated results of electronic structures,spectral features and oxidation potentials as well as comparison with experimentally known dyes of PcRuPy and N3[1] suggest that Pc-n and Por-n,especially Por-4,would be suitable photosensitizers for dye-sensitized solar cells(DSSCs).
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