DICP OpenIR
Subject Area物理化学
Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study
Fan, Wenjie1; Tan, Dazhi2; Deng, Wei-Qiao1; Deng WQ(邓伟侨)
KeywordAcenes Density Functional Calculations Dyes Pigments Sensitizers Solar Cells
Source PublicationCHEMPHYSCHEM
2012-06-04
ISSN1439-4235
DOI10.1002/cphc.201200064
Volume13Issue:8Pages:2051-2060
Indexed BySCI
SubtypeArticle
Department11
Funding Project11T4
Contribution Rank1,1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordHIGH-EFFICIENCY ; ORGANIC-DYES ; MOLECULAR DESIGN ; PARAMETERS ; EXCHANGE ; TDDFT ; DFT ; PERFORMANCE ; ABSORPTION ; ELECTRODES
AbstractA series of metal-free acene-modified triphenylamine dyes (benzene to pentacene, denoted as TPA-AC1 to TPA-AC5) are investigated as organic sensitizers for application in dye-sensitized solar cells (DSSCs). A combination of density functional theory (DFT), density functional tight-binding (DFTB), and time-dependent DFT (TDDFT) approaches is employed. The effects of acene units on the spectra and electrochemical properties of the acene-modified TPA organic dyes are demonstrated. The dye/(TiO2)46 anatase nanoparticle systems are also simulated to show the electronic structures at the interface. The results show that from TPA-AC1 to TPA-AC5 with increasing sizes of the acenes, the absorption and fluorescence spectra are systematically broadened and red-shifted, but the oscillator strength and electron injection properties are reduced. The molecular orbital contributions show increasing localization on the bridging acene units from TPA-AC1 to TPA-AC5. From the theoretical examination of some key parameters including free enthalpy related to the electron injection, light-harvesting efficiency, and the shift of semiconductor conduction band, TPA-AC3 with an anthracene moiety demonstrates a balance of the above crucial factors. TPA-AC3 is expected to be a promising dye with desirable energetic and spectroscopic parameters in the DSSC field, which is consistent with recent experimental work. This study is expected to deepen our understanding of TPA-based organic dyes and assist the molecular design of new metal-free dyes for the further optimization of DSSCs.
Language英语
WOS IDWOS:000304439600011
Citation statistics
Cited Times:76[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/118032
Collection中国科学院大连化学物理研究所
Corresponding AuthorDeng WQ(邓伟侨)
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Dalian 116024, Peoples R China
Recommended Citation
GB/T 7714
Fan, Wenjie,Tan, Dazhi,Deng, Wei-Qiao,et al. Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study[J]. CHEMPHYSCHEM,2012,13(8):2051-2060.
APA Fan, Wenjie,Tan, Dazhi,Deng, Wei-Qiao,&邓伟侨.(2012).Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study.CHEMPHYSCHEM,13(8),2051-2060.
MLA Fan, Wenjie,et al."Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study".CHEMPHYSCHEM 13.8(2012):2051-2060.
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