Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation

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• 作者：Xue-Feng Ren ; Guo-Jun Kang ; Qiong-Qiong He
• 关键词：Indoline ; Density functional theory ; Dye aggregation
• 刊名：Journal of Molecular Modeling
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：22
• 期：1
• 全文大小：1,717 KB
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• 作者单位：Xue-Feng Ren (1)
  Guo-Jun Kang (1) (2)
  Qiong-Qiong He (1)
  
  1. School of Chemical Engineering & Technology, China University of Mining and Technology, Xuzhou, 221008, China
  2. Low Carbon Energy Institute, China University of Mining and Technology, Xuzhou, 221008, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

A new series of triphenylamine-based indoline dye sensitizers were molecularly designed and investigated for their potential use in dye-sensitized solar cells (DSSCs). Theoretical calculations revealed that modifying donor part of D149 by triphenylamine significantly altered the electronic structures, MO energies, and intramolecular chargetransfer (ICT) absorption band. Key parameters associated with the light-harvesting efficiency at a given wavelength LHE(位), the driving force 螖G _inject, and the open-circuit photovoltage V _oc were characterized. More importantly, these designed (dimeric) dye sensitizers were found to have similar broad absorption spectra to their corresponding monomers, indicating that modifying the donor part with triphenylamine may stop unfavorable dye aggregation. Further analyses of the dye鈥?TiO₂)₉ cluster interaction confirmed that there was strong electronic coupling at the interface. These results are expected to provide useful guidance in the molecular design of new highly efficient metal-free organic dyes. Keywords Indoline Density functional theory Dye aggregation