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题名: Can 2-pyrone derivative act as an effective pi-linker for dye-sensitized solar cells: a theoretical study?
作者: Dong, Hao1;  Zan, Zhonghua1;  Zhou, Xin2
关键词: Dye-sensitized solar cells ;  Molecular design ;  2-Pyrone ;  Triphenylamine dyes ;  Density functional calculations
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-12-02
DOI: 10.1007/s00214-014-1595-1
卷: 134, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Thiophene and derivatives have been broadly used in metal-free organic dyes as pi-bridge in the past 10 years. However, the relatively sharp and narrow visible absorption bands of these organic dyes not only severely attenuated the light capture capability but also restrict the efficiency. In this contribution, to design efficient sensitizers for dye-sensitized solar cells, a series of triphenylamine (TPA) dyes with 2-pyrone as the pi-bridge are investigated using the density functional theory and time-dependent density functional theory approaches. The results show that the designed dyes have smaller gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the absorption bands are greatly bathochromic-shifted by at least 39 nm and the light-harvesting efficiencies are improved compared to the experimentally efficient sensitizer T with thiophene as the pi-bridge. The calculated values of free energy change Delta G(inject) for all the designed dyes are very negative, which favors electron injection from the excited-state dye to the TiO2 conduction band edge. Our simulations show that the sensitizers studied here are strongly adsorbed to the TiO2 cluster. During light excitation, electrons are transferred from the TPA group through the pi-spacer to the surface-bound cyanoacrylate, facilitating electron injection to the TiO2 nanoclusters. Our calculations indicate that the newly designed dyes will be promising candidates for the future solar cell applications.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  ELECTRON INJECTION DYNAMICS ;  NANOCRYSTALLINE THIN-FILMS ;  HYBRID DENSITY FUNCTIONALS ;  MOLECULAR-ORBITAL METHODS ;  ORGANIC-DYES ;  HIGH-EFFICIENCY ;  TIO2 FILMS ;  BASIS-SET ;  COUMARIN DYES
语种: 英语
WOS记录号: WOS:000349902000001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145543
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.Liaoning Normal Univ, Sch Chem & Chem Engn, Inst Chem Functionalized Mat, Dalian 116029, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Dong, Hao,Zan, Zhonghua,Zhou, Xin. Can 2-pyrone derivative act as an effective pi-linker for dye-sensitized solar cells: a theoretical study?[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,134(1).
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