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Can 2-pyrone derivative act as an effective pi-linker for dye-sensitized solar cells: a theoretical study?
Dong, Hao1; Zan, Zhonghua1; Zhou, Xin2
KeywordDye-sensitized Solar Cells Molecular Design 2-pyrone Triphenylamine Dyes Density Functional Calculations
Source PublicationTHEORETICAL CHEMISTRY ACCOUNTS
2014-12-02
DOI10.1007/s00214-014-1595-1
Volume134Issue:1
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordEFFECTIVE CORE POTENTIALS ; ELECTRON INJECTION DYNAMICS ; NANOCRYSTALLINE THIN-FILMS ; HYBRID DENSITY FUNCTIONALS ; MOLECULAR-ORBITAL METHODS ; ORGANIC-DYES ; HIGH-EFFICIENCY ; TIO2 FILMS ; BASIS-SET ; COUMARIN DYES
AbstractThiophene 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.
Language英语
WOS IDWOS:000349902000001
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145543
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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).
APA Dong, Hao,Zan, Zhonghua,&Zhou, Xin.(2014).Can 2-pyrone derivative act as an effective pi-linker for dye-sensitized solar cells: a theoretical study?.THEORETICAL CHEMISTRY ACCOUNTS,134(1).
MLA Dong, Hao,et al."Can 2-pyrone derivative act as an effective pi-linker for dye-sensitized solar cells: a theoretical study?".THEORETICAL CHEMISTRY ACCOUNTS 134.1(2014).
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