高等学校化学学报

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (1): 161.doi: 10.7503/cjcu20120331

• 物理化学 • 上一篇    下一篇

苯-噻吩低聚物电子结构及载流子传输性质的理论研究

杜松松1,2, 赵蔡斌1, 马妍1, 王文亮1   

  1. 1. 陕西师范大学化学化工学院, 陕西省大分子科学重点实验室, 西安 710062;
    2. 咸阳师范学院旅游与资源环境学院, 咸阳 712000
  • 收稿日期:2012-04-10 发布日期:2012-12-31
  • 通讯作者: 王文亮,男,教授,主要从事理论与计算化学研究.E-mail:wlwang@snnu.edu.cn E-mail:wlwang@snnu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 21173139)资助.

Theoretical Study on Electronic Structure and Carrier Transport Properties of Oligomers Based on Benzene and Thiophene

DU Song-Song1,2, ZHAO Cai-Bin1, MA Yan1, WANG Wen-Liang1   

  1. 1. Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an 710062, China;
    2. Tourism and Enviroment College, Xianyang Normal University, Xianyang 712000, China
  • Received:2012-04-10 Published:2012-12-31

PDF (PC)

被引次数

6

摘要：

采用密度泛函理论(DFT)的B3LYP/6-31G(d)方法对以低聚噻吩为端基、 苯并二噻吩(TPT)和并三噻吩(TTT)为共轭桥、 炔键为连接臂的20个模型化合物进行了计算研究. 在优化中性与离子态几何构型基础上, 获得了前线轨道能级、 电离能(IPs)、 电子亲和势(EAs)、 空穴/电子重组能(λh/λe)、 载流子迁移率(μh/μe)及吸收光谱等信息. 结果表明, 炔键的引入及端基低聚噻吩的增加对LUMO能级的调控作用较为显著, 而共轭桥的类型对HOMO能级影响较大; 合理选择端基、 共轭桥和连接臂等结构单元可对该类材料吸光波段及强度进行有效调节. 一维电荷传输模型结果表明, 所设计的化合物均是潜在的双极性有机半导体材料, 其中2,7-二([2,2':5',2''-三噻吩]-5-基)苯并[1,2-b:6,5-b']二噻吩(A3)和2,7-二(二噻吩并噻吩-2-基乙炔基)苯并[1,2-b:6,5-b']二噻吩(a-3)具有较高的电子迁移率, 值得进一步的实验探索研究.

关键词: 低聚噻吩, 苯并[1,2-b:6,5-b']二噻吩, 二噻吩并[3,2-b:2',3'-d]噻吩, 密度泛函理论, 载流子传输

Abstract:

The frontier molecular orbital energies, ionization potentials(IP), electron affinities(EA), reorganization energies(λh/λe), carrier mobilities(μh/μe), and absorption spectra of twenty novel compounds, which were designed by taking benzo dithiophene(TPT) and dithienothiophen(TTT) as the conjugated bridge, acetylene as the linking unit, and oligothiophene as the terminal group, were studied theoretically based on the optimized neutral and ionic geometries using density functional theory(DFT) at the B3LYP/6-31G(d) level. The results show that the acetylene, conjugated bridge, oligothiophene, and thiophene rings fusing exert the remarkable influence on their electronic structure and carrier transport properties. Among these structural units, the acetylene and terminal oligothiophene take much effect on the HOMO, whereas the LUMO is dominated by the conjugated bridge largely, hence the absorption band range and intensity can be tuned conveniently by rationally adjusting the linking unit. According to the calculated results, the designed compounds can act as potential ambipolar materials based on the one-dimensional charge transfer model. Interestingly, 2,7-di([2,2':5',2''-terthiophen]-5-yl)benzo[1,2-b:6,5-b']dithiophene(A3) and 2,7-bis(dithieno[3,2-b:2',3'-d]thiophen-2-ylethynyl)benzo[1,2-b:6,5-b']dithiophene(a-3) are worthy of being synthesized due to their relatively high electron mobilities.

Key words: Oligothiohpene, Benzo[1,2-b:6,5-b']dithiophene, Dithieno[3,2-b:2',3'-d] thiophen, Density functional theory, Carrier transport

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