Journal of the Serbian Chemical Society 2010 Volume 75, Issue 2, Pages: 259-269
doi:10.2298/JSC1002259X
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DFT studies on the electronic structures of indoline dyes for dye-sensitized solar cells

Xu Jie, Zhang Hui, Liang Guijie, Wang Luoxin, Weilin Xu, Cui Weigang, Zengchang Li

A series of indoline dyes with promising efficiency for dye-sensitized solar cells (DSSCs) were studied using the density functional theory at the B3LYP/6-31g (d) level. The ground-state geometries, electronic structures and absorption spectra of these dyes are reported. The calculated results indicate that the energy levels of the HOMOs and LUMOs of these dyes are advantageous for electron injection. Their intense and broad absorption bands as well as favorable excited-state energy levels are key factors for their outstanding efficiencies in DSSCs.

Keywords: density functional theory, indoline dyes, dye-sensitized solar cells, electronic structures

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