Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (05): 947-952.doi: 10.3866/PKU.WHXB20090516

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Sensitization Mechanism of Tris(8-hydroxyquinoline)iron (III) on TiO2 Anatase (101) Surface

SU Rong, XUE Wei-Dong, FENG Yong, WANG Jian-Hua, YI Dan   

  1. Department of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, P. R. China; School of Microelectronics and Solid-State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
  • Received:2008-11-10 Revised:2009-02-16 Published:2009-05-04
  • Contact: XUE Wei-Dong


Density functional theory (DFT) in periodic DMol3 programwas employed to investigate the sensitization mechanismof tris(8-hydroxyquinoline-5-carboxylic acid)iron (III) on TiO2 anatase (101) surface. This sensitizer possesses a very small HOMO(highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap and this allows for easy electron excitation from the HOMO to the LUMO. As the nanocrystalline TiO2 adsorbs the sensitizer, the energy of the HOMOlevel, the LUMO and Fermi level increase. These changes lead to an enhancement of the open-circuit photovoltage (VOC) in dye-sensitized TiO2 solar cells. In addition, we theoretically determined the sensitization mechanismof tris(8-hydroxyquinoline-5-carboxylic acid)iron (III) dyes that are attached by carboxylic acid anchor groups to TiO2 anatase (101) surface.

Key words: Density functional theory, TiO2, Tris(8-hydroxyquinoline-5-carboxylic acid)iron (III), Sensitized mechanism


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