高等学校化学学报 ›› 2020, Vol. 41 ›› Issue (7): 1653-1660.doi: 10.7503/cjcu20200077

• 物理化学 • 上一篇    下一篇

三苯基均三嗪基团调控敏化染料光电性能的理论研究

王琳硕,李昆杰*(),刘玉敏,赵瑞红,李青,钱鑫,张帆,薛志伟   

  1. 河北科技大学化学与制药工程学院, 石家庄 050018
  • 收稿日期:2020-02-17 出版日期:2020-07-10 发布日期:2020-05-20
  • 通讯作者: 李昆杰 E-mail:15830158860@163.com
  • 基金资助:
    河北省自然科学基金(B2016208082);河北省高等学校科学技术研究优秀青年基金(YQ2014015)

Theoretical Studies of Triphenyl-s-triazine Groups Regulating Photoelectric Properties of Sensitizing Dyes

WANG Linshuo,LI Kunjie*(),LIU Yumin,ZHAO Ruihong,LI Qing,QIAN Xin,ZHANG Fan,XUE Zhiwei   

  1. College of Chemical & Pharmaceutical Engineering, Hebei University of Science and Technology, Shijiazhuang 050018, China
  • Received:2020-02-17 Online:2020-07-10 Published:2020-05-20
  • Contact: Kunjie LI E-mail:15830158860@163.com
  • Supported by:
    † Natural Science Foundation of Hebei Province, China(B2016208082);University Science and Technology Research Excellent Youth Foundation of Hebei Province, China(YQ2014015)

摘要:

为了探究更高效率的敏化染料, 将三苯基均三嗪基团引入供体-受体-共轭π桥-受体(D-A-π-A)型WS-4(HB)敏化剂中, 设计了7种新型染料分子, 采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法优化了新型敏化剂的几何构型, 分析了分子的基态结构、 前线轨道能级、 吸收光谱、 激发能及分子内电荷转移等相关性质. 结果表明, 三苯基均三嗪可以有效改善以三苯胺为电子给体的染料性能, 其中在三苯基均三嗪上双侧连接三苯胺给体的染料HBL2表现出更低的能隙和光捕捉效率. 利用Multiwfn对染料HBL2电子转移情况进行分析, 结果表明, 三苯基均三嗪不仅可起到电子推拉作用, 还在一定程度上起到供体的作用, 对分子内电荷转移起到促进作用.

关键词: 三苯基均三嗪, 三苯胺, 供体-受体-共轭π桥-受体, 分子内电荷转移

Abstract:

By adding the 2,4,6-triphenyl-s-triazine group into the donor-acceptor-π-acceptor(D-A-π-A) configuration sensitizer, seven kinds of new sensitizers were designed. Then the methods of density functional theory(DFT) and time-dependent density functional theory(TD-DFT) were used to study the geometric con-figuration, front-line orbital energy levels, absorption spectral, excitation energy, intramolecular charge transport and other related properties. The results indicate that the 2,4,6-triphenyl-s-triazine group can effectively improve the performance of dyes, which using triphenylamine as electron donors. The dye HBL2, which attaching triphenylamine to both sides of 2,4,6-triphenyl-s-triazine, has lower band gap and higher light harvesting efficiency(LHE). The electron transfer results of the dye HBL2 analysed by the Multiwfn show that 2,4,6-triphenyl-s-triazine not only acts as electronic push-pull effect, but also acts as a donor under certain conditions. So it can promote the intramolecular charge transfer.

Key words: 2,4,6-Triphenyl-s-triazine, Triphenylamine, Donor-acceptor-π-acceptor(D-A-π-A), Intramolecular charge transfer

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