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摘要:
The dye sensitized solar cells (DSSCs) have been extensively studied due to their low production cost and simple fabrication process. Dye co-sensitization broadens the absorption spectrum of the sensitizer;thus enhances light harvesting efficiency;and contributes to the improvement of the DSSCs overall efficiency. In this study we performed theoretical design of complex molecule (C45H32N2O4) through combination (esterification reaction) of the natural dye lawsone and synthetic metal free indoline dye D131. The excitation energies, vibration spectra, molecular structures, electronic absorption spectra and electron transitions in individual dyes and complex molecule were investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) B3LYP5 methods, with 3-21G, 6-31G and 6-31G(d,p) basis sets. The UV-Vis absorption spectra of the individual dyes and their mixture in chloroform solution were measured using spectrophotometer. For the complex formation reaction, enthalpy, entropy and Gibbs free energy were calculated and the results indicated the reaction was endothermic and non-spontaneous. Electron density distribution of the frontier and adjacent molecular orbitals and energy levels alignment were used for analysis of the electronic spectra and mechanism of transitions. The results indicated that the designed complex molecule satisfied the requirements for good photosensitizer of DSSCs.
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篇名 Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application
来源期刊 计算化学(英文) 学科 化学
关键词 DSSCS LAWSONE INDOLINE D131 Molecular DESIGN IR SPECTRA UV-Vis SPECTRA DFT TD-DFT
年,卷(期) 2018,(4) 所属期刊栏目
研究方向 页码范围 87-112
页数 26页 分类号 O6
字数 语种
DOI
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研究主题发展历程
节点文献
DSSCS
LAWSONE
INDOLINE
D131
Molecular
DESIGN
IR
SPECTRA
UV-Vis
SPECTRA
DFT
TD-DFT
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研究来源
研究分支
研究去脉
引文网络交叉学科
相关学者/机构
期刊影响力
计算化学(英文)
季刊
2332-5968
武汉市江夏区汤逊湖北路38号光谷总部空间
出版文献量(篇)
53
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0
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0
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