Acene-Modified Triphenylamine Dyes for Dye-Sensitized Solar Cells: A Computational Study
文献类型：期刊论文
| 作者 | Fan, Wenjie1; Tan, Dazhi2; Deng, Wei-Qiao1 |
| 刊名 | chemphyschem
 |
| 出版日期 | 2012-06-04 |
| 卷号 | 13期号:8页码:2051-2060 |
| 关键词 | acenes density functional calculations dyes pigments sensitizers solar cells |
| ISSN号 | 1439-4235 |
| 产权排序 | 1,1 |
| 通讯作者 | 邓伟侨 |
| 英文摘要 | a 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | high-efficiency ; organic-dyes ; molecular design ; parameters ; exchange ; tddft ; dft ; performance ; absorption ; electrodes |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000304439600011 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118032]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fan, Wenjie,Tan, Dazhi,Deng, Wei-Qiao. 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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