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Citation: SU Rong, XUE Wei-Dong, FENG Yong, WANG Jian-Hua, YI Dan. Sensitization Mechanism of Tris(8-hydroxyquinoline)iron (III) on TiO₂ Anatase (101) Surface[J]. Acta Physico-Chimica Sinica, ;2009, 25(05): 947-952. doi: 10.3866/PKU.WHXB20090516 shu

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

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 Date: 10 November 2008
Available Online: 12 March 2009

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.
- Density functional theory,
- TiO2,
- Tris(8-hydroxyquinoline-5-carboxylic acid)iron (III),
- Sensitized mechanism
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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