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Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells
Dong, Hao1; Zhou, Xin2; Jiang, Chunjie1
关键词Dye-sensitized Solar Cells Molecular Design Porphyrin Density Functional Calculations
刊名THEORETICAL CHEMISTRY ACCOUNTS
2012-02-01
DOI10.1007/s00214-012-1102-5
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
关键词[WOS]NANOCRYSTALLINE TIO2 ELECTRODES ; QUINOXALINE-FUSED PORPHYRINS ; FREE ORGANIC-DYES ; HIGHLY-EFFICIENT ; SUBSTITUTED PORPHYRINS ; ENERGY CONVERSION ; DENSITY ; DFT ; INJECTION ; FILMS
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.
语种英语
WOS记录号WOS:000302296000025
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143045
专题中国科学院大连化学物理研究所
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
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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).
APA Dong, Hao,Zhou, Xin,&Jiang, Chunjie.(2012).Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells.THEORETICAL CHEMISTRY ACCOUNTS,131(2).
MLA Dong, Hao,et al."Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells".THEORETICAL CHEMISTRY ACCOUNTS 131.2(2012).
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