物理化学学报 >> 2014, Vol. 30 >> Issue (5): 855-865.doi: 10.3866/PKU.WHXB201403113

理论与计算化学 上一篇    下一篇

基于苯并噻二唑和硅芴的一系列红光材料的载流子传输性质及荧光性质

李岩1,2, 邹陆一1, 任爱民1   

  1. 1 吉林大学理论化学研究所, 理论与计算化学重点实验室, 长春130023;
    2 吉林化工学院化学与制药工程学院物理化学系, 吉林吉林132022
  • 收稿日期:2014-01-21 修回日期:2014-03-10 发布日期:2014-04-25
  • 通讯作者: 任爱民 E-mail:aimin_ren@yahoo.com
  • 基金资助:

    国家自然科学基金(21173099,20973078,20673045),国家重点基础研究发展规划项目(973)(2013CB834801)和高校基础科学研究专项资助

Charge Transport and Fluorescence Properties of a Series of Red-Emitting Materials Based on Benzothiadiazole and Silafluorene

LI Yan1,2, ZOU Lu-Yi1, REN Ai-Min1   

  1. 1 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;
    2 Department of Physical Chemistry, School of Chemical and Pharmaceutical Engineering, Jilin Institute of Chemical Technology, Jilin 132022, Jilin Province, P. R. China
  • Received:2014-01-21 Revised:2014-03-10 Published:2014-04-25
  • Contact: REN Ai-Min E-mail:aimin_ren@yahoo.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21173099, 20973078, 20673045), National Key Basic Research Program of China (973) (2013CB834801), and Special Funding to Basic Scientific Research Projects for Central Universities, China.

摘要:

用密度泛函理论(DFT)方法研究了基于苯并噻二唑和硅芴的一系列聚合物的基态和激发态结构、传输和荧光性质. 聚合物的能隙、电离能、电子亲和势、最低激发能以及吸收光谱通过外推法得到. 结果表明空穴、电子注入和传输性质受苯并噻唑在硅芴上的位置以及正丁基在噻吩上的位置影响很大.(SiF2-DHTBT1-m)n和(SiF1-DHTBT1-m)n(SiF和DHTBT分别代表硅芴和4,7-二(2-噻吩基)-2,1,3-苯并噻二唑)表现出较好的空穴和电子注入性质,而(SiF1-DHTBT1-o)n和(SiF1-DHTBT1-p)n的电荷注入性质较差. 除(SiF1-DHTBT1-o)n外,聚合物的荧光光谱处于红光范围.

关键词: 密度泛函理论, 空穴和电子注入, 外推法, 聚合物, SiF

Abstract:

The ground and excited states, charge- transport, and fluorescence properties of a series of polymers based on benzothiadiazole and silafluorene were investigated using density functional theory (DFT). The band gaps, ionization potentials, electron affinities, the lowest excitation energies, and absorption spectra of the polymers were estimated by extrapolating those of the oligomers to infinite chain lengths. The results show that the hole/electron injection/transport abilities and the optical properties of the polymers are significantly affected by the position of the benzothiadiazole group on the silafluorene group and the position of the butyl group on the thiophene group. (SiF2-DHTBT1-m)n and (SiF1-DHTBT1-m)n [hereafter SiF and DHTBT are silafluorene and 4,7-di(2-thienyl)-2,1,3-benzothiadiazole, respectively] show good hole and electron injection performances but (SiF1-DHTBT1-o)n and (SiF1-DHTBT1-p)n exhibit poor carrier injection performances. The predicted emission spectra of the polymers are located in the red visible-light range, except in the case of (SiF1-DHTBT1-o)n.

Key words: Density functional theory, Hole and electron injection, Extrapolation method, Polymer, SiF

MSC2000: 

  • O641