title: Niobium-Doped (001)-Dominated Anatase TiO2Nanosheets as Photoelectrode for Efficient Dye-Sensitized Solar Cells.
abstract: TiO2nanocrystals with different reactive facets have attracted extensive interest since they were first synthesized. The anatase TiO2nanocrystals with (001) or (100) dominate facets were considered to be excellent electrode materials to enhance the cell performance of dye-sensitized solar cells. However, which reactive facet presents the best surface for benefiting photovoltaic effect is still unknown. We report a systematic study of various anatase TiO2surfaces interacting with N719 dye by means of density functional theory calculations in combination with microscopic techniques. The (001) surface interacting with N719 would have the lowest work function, leading to the best photovoltaic performances. To further increase the efficiency, Nb dopant was incorporated into the anatase TiO2nanocrystals. Based on the theoretical prediction, we proposed and demonstrated novel Nb-doped (001)-dominated anatase TiO2nanosheets as photoelectrode in a dye-sensitized solar cell to further enhance the open-circuit voltage. And a power conversion efficiency of 10% was achieved, which was 22% higher than that of the undoped device (P25 as an electrode).
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Jiang
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Sun
authors.affiliation: State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023, China.
authors.forename: Dong
authors.initials: D
authors.lastname: Yang
authors.affiliation: State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023, China.
authors.forename: Ya-Juan
authors.initials: YJ
authors.lastname: Li
authors.affiliation: Hubei Key Laboratory of Natural Products Research and Development, College of Chemistry and Life Sciences, Three Gorges University , Yichang 443002, China.
authors.forename: Kun
authors.initials: K
authors.lastname: Zou
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , Dalian 116023, China.
authors.forename: Wei-Qiao
authors.identifier: http://orcid.org/0000-0002-3671-5951
authors.initials: WQ
authors.lastname: Deng
keywords: density functional theory; dye-sensitized solar cells; first-principles; niobium-doped titania nanosheets; work functions