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Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study
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  • Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study
  • Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study
저자명
Liang. Guijie,Xu. Jie,Xu. Weilin,Wang. Luoxin,Shen. Xiaolin,Yao. Mu
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2011년|32권 7호|pp.2279-2285 (7 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TA-St-CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative EHOMO corresponding to the bigger driving force $(E_{I^-/I^-_3}-E_{HOMO})$ for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative $E_{LUMO}$.