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论文类型：期刊论文

发表时间：2013-12-15

发表刊物：JOURNAL OF ORGANOMETALLIC CHEMISTRY

收录刊物：SCIE、EI

卷号：748

期号：,SI

页面范围：75-83

ISSN号：0022-328X

关键字：Carbazole; Density functional theory; Dye-sensitized solar cells; Photosensitizers; Ruthenium

摘要：Four novel thiocyanate-free ruthenium(II) complexes based on thiazole and benzothiazole cyclometalating ligands were synthesized, characterized and applied in dye-sensitized solar cells (DSSCs). Their photophysical, electrochemical, thermal and photovoltaic properties have been investigated and the experimental results can be correlated well with the computational results obtained by density functional theory (DFT) calculations. Based on the DFT results, the HOMO of the complexes is localized on the electron-donating carbazole or triphenylamine unit whereas the LUMO mainly lies on 4,4'-dicarboxyl-2,2'-bipyridine. These dyes exhibit good thermal stability with the onset decomposition temperature at 5% weight-loss (T-d) over 360 degrees C. For the DSSC device using the dye with the benzothiazole/carbazole-based cyclometalating ligand, the power conversion efficiency (eta) can reach up to 2.98%, with a short-circuit photocurrent density (J(sc)) of 6.25 mA cm(-2), an open-circuit photovoltage (V-oc) of 0.659 V and a high fill factor (ff) of 0.724 under illumination of an AM 1.5 solar cell simulator. (C) 2013 Elsevier B.V. All rights reserved.