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题名: Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells
作者: Dong, Hao1;  Zhou, Xin2;  Jiang, Chunjie1
关键词: Dye-sensitized solar cells ;  Molecular design ;  Porphyrin ;  Density functional calculations
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2012-02-01
DOI: 10.1007/s00214-012-1102-5
卷: 131, 期:2
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: We report on a quantum-chemical study of the electronic and optical properties of a series of beta, beta'-edge-fused zinc porphyrin with different aromatic rings, in order to design efficient sensitizers for dye-sensitized solar cells (DSSCs). Our calculations found that the replacement of quinoxaline moiety in ZnQMA (having high power conversion efficiency g of 6.3%) with other aromatic rings decreases the HOMO-LUMO energy gap mainly due to destabilization of the HOMO level. For all of the investigated compounds, the reorganization energies of electron and hole are in the same order of magnitude as and similar to those of ZnQMA. The absorption spectra in both Soret and Q bands for most of the considered molecules exhibit red shifts to some extent with respect to that of ZnQMA. In the simulated dye-sensitized TiO2 systems, the bidentate adsorption mode of porphyrin derivatives is computed to be energetically favored compared to the monodentate one, which well confirms the experimental results observed by X-ray photoelectron spectroscopy. The slightly shorter Ti-O bond lengths calculated for D-TiO2 systems point toward a stronger interaction of the dye with the titania surface compared to ZnQMA-TiO2 systems. Our calculation indicates that the designed molecule D is promising to challenge the current photoelectric conversion efficiency record 6.3% of ZnQMA.
关键词[WOS]: NANOCRYSTALLINE TIO2 ELECTRODES ;  QUINOXALINE-FUSED PORPHYRINS ;  FREE ORGANIC-DYES ;  HIGHLY-EFFICIENT ;  SUBSTITUTED PORPHYRINS ;  ENERGY CONVERSION ;  DENSITY ;  DFT ;  INJECTION ;  FILMS
语种: 英语
WOS记录号: WOS:000302296000025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143045
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, Coll 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,Zhou, Xin,Jiang, Chunjie. Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells[J]. THEORETICAL CHEMISTRY ACCOUNTS,2012,131(2).
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