高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (1): 121-125.doi: 10.7503/cjcu20150446

• 物理化学 • 上一篇    下一篇

有机半导体Terazulene单晶双极电荷传输性质的理论研究

陈九菊()   

  1. 黑龙江工程学院电气与信息工程学院, 哈尔滨 150050
  • 收稿日期:2015-06-08 出版日期:2016-01-10 发布日期:2015-12-20
  • 基金资助:
    黑龙江工程学院青年科学基金项目(批准号: 2014QJ10)资助

Theoretical Studies on the of Ambipolar Charge Transport in Terazulene Single Crystal

CHEN Jiuju*()   

  1. College of Electrical and Information Engineering, Heilongjiang Institute of Technology, Harbin 150050, China
  • Received:2015-06-08 Online:2016-01-10 Published:2015-12-20
  • Contact: CHEN Jiuju E-mail:jiujuchen09@163.com
  • Supported by:
    † Supported by the Youth Science Foundation of Heilongjiang Institute of Technology, China(No.2014QJ10)

摘要:

利用密度泛函方法计算Terazulene单晶的重组能和分子间电子耦合, 结合Marcus电荷转移速率理论以及随机行走技术模拟电荷迁移率, 分别研究Terazulene单晶中电子与空穴的角分辨各向异性迁移率及平均迁移率. 结果表明, Terazulene单晶具有均衡的电子与空穴传输性质, 并分析了具体原因. 由于p型有机半导体Naphthodithiophene(NDT)的分子共轭长度与Terazulene接近, 通过比较Terazulene单晶和NDT单晶中电荷传输的差异, 从理论上理解分子结构对有机半导体材料电荷传输性能的影响.

关键词: 有机半导体Terazulene, 电荷迁移率, 量子化学计算, 电荷转移速率, 随机行走模拟

Abstract:

The quantum chemical calculations and the Marcus charge transfer theory were combined to study the charge transport property for holes and electrons in the terazulene single crystal. The angular resolution anisotropic and average charge mobilities were obtained simultaneously from a set of identical trajectories with random walk technique. Meanwhile, Terazulene showed similar molecular conjugation to naphthodithiophene, which was a good hole transport material. The different types of charge transport for terazulene and naphthodithiophene were analyzed, which provided insight for the influence of the molecular structures on the charge transport from a theoretical viewpoint.

Key words: Organic semiconductor terazulene, Charge mobility, Quantum chemical calculation, Charge transfer rate, Random walk simulation

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