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题名: Theoretical investigation of triphenylamine dye/titanium dioxide interface for dye-sensitized solar cells
作者: Fan, Wenjie1;  Tan, Dazhi1, 2;  Deng, Weiqiao1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2011
DOI: 10.1039/c1cp21308c
卷: 13, 期:36, 页:16159-16167
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The structural, electronic and optical features of two metal-free triphenylamine (TPA) organic dyes (namely C206 and C217) before and after binding to a TiO(2) anatase nanoparticle have been investigated in detail, as a model for the corresponding dye-sensitized solar cells (DSSCs). The combination of density functional tight-binding (DFTB), density functional theory (DFT), and time-dependent DFT (TDDFT) approaches are employed. To understand the effects of the linker part in the TPA organic dyes on the energy conversion efficiency of the DSSCs, C217 and C206, which share the same donor and anchor parts but different linker parts, are theoretically evaluated. Our results show that compared with C206 containing just one thienothiophene unit as the linker, for C217 the introduction of one electron-rich 3,4-ethylenedioxythiophene group to the linker part results in stronger couplings with the TiO(2) conduction band and more efficient electron transfer. This difference contributes to the higher efficiency of C217 in DSSCs experiments. This study is expected to assist the molecular design of new and more efficient TPA-based organic dyes for the optimization of the DSSCs.
关键词[WOS]: PHOTOINDUCED ELECTRON-TRANSFER ;  NANOCRYSTALLINE THIN-FILMS ;  DENSITY-FUNCTIONAL THEORY ;  ORGANIC-DYES ;  TIO2 NANOPARTICLES ;  HIGH-EFFICIENCY ;  MOLECULAR DESIGN ;  TD-DFT ;  INJECTION ;  SIMULATION
语种: 英语
WOS记录号: WOS:000294441900008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142565
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Fac Chem Environm & Biol Sci & Technol, Expt Ctr Chem, Dalian 116024, Peoples R China

Recommended Citation:
Fan, Wenjie,Tan, Dazhi,Deng, Weiqiao. Theoretical investigation of triphenylamine dye/titanium dioxide interface for dye-sensitized solar cells[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(36):16159-16167.
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