Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells

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• 作者：Ruifa Jin
• 关键词：Star ; shaped molecules ; 1 ; 3 ; 5 ; Triazine derivatives ; Electronic and optical properties ; Charge ; transport property ; Organic electronics
• 刊名：Journal of Molecular Modeling
• 出版年：2015
• 出版时间：August 2015
• 年：2015
• 卷：21
• 期：8
• 全文大小：1,077 KB
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• 作者单位：Ruifa Jin (1)
  
  1. Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University, Chifeng, 024000, 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 series of star-shaped 1,3,5-triazine derivatives for intended application in organic light-emitting diodes (OLEDs) and organic solar cells (OSCs) were investigated theoretically to explore their optical, electronic, and charge-transport properties. Analysis of their frontier molecular orbitals (FMOs) indicated that vertical electronic transitions associated with absorption and emission by these derivatives can be characterized as intramolecular charge-transfer (ICT) processes. The calculated results show that the optical, electronic, and charge-transport properties of the derivatives are influenced by the end groups and π-bridges present. Our results suggest that the molecules under investigation could serve as donor materials in OSCs and/or luminescent materials in OLEDs. In addition, all of the molecules are expected to be promising candidates for hole- and electron-transport materials. Based on our results, we were able to propose a rational method of designing multifunctional materials for application in OLEDs and OSCs.