江汉大学学报(自然科学版) ›› 2015, Vol. 43 ›› Issue (6): 518-524.doi: 10.16389/j.cnki.cn42-1737/n.2015.06.007

• 化学分析与材料科学 • 上一篇    下一篇

氟掺杂聚酰亚胺单体的电子结构及光学性能研究

付云飞,郑广*,熊思景   

  1. 江汉大学 物理与信息工程学院,湖北 武汉 430056
  • 出版日期:2015-12-28 发布日期:2016-01-12
  • 通讯作者: 郑广
  • 作者简介:付云飞(1989—),男,硕士生,研究方向:有机光电材料。
  • 基金资助:
    国家自然科学基金资助项目(61240056,61575085)

Electron Structure and Optical Performance of Fluorine-doped Polyimide Monomer

FU Yunfei,ZHENG Guang*,XIONG Sijing   

  1. School of Physics and Information Engineering,Jianghan University,Wuhan 430056,Hubei,China
  • Online:2015-12-28 Published:2016-01-12
  • Contact: ZHENG Guang
  • About author:郑广(1965—),男,教授,博士,博士生导师,研究方向:材料学、凝聚态物理。E-mail:mzheng88@foxmail.com

摘要: 采用含时密度泛函理论(TD-DFT),GGA-PBE泛函在DNP4.4基组的水平上对聚酰亚胺单体分子的紫外可见吸收光谱进行了计算,并与部分实验值进行了比较。结果显示:由于氟原子的强吸电子能力,含氟单体的总能远低于非含氟单体。非含氟单体紫外吸光系数ε为1.40787×106 L/(mol·cm);含氟单体的紫外吸光系数ε稍大,为1.53391×106 L/(mol·cm)。从二者的态密度可以看出,加氟之后,在-24Ha处出现了较大的态密度峰值,主要来源于氟原子1s轨道的贡献;在-14Ha处态密度不变,这是氮原子的特征能态;在-10Ha处态密度有所减小,因为氟取代了甲基上的氢,而氟在该处不存在量子态。费米能级附近,紫外吸收对应的能量出现在这个区域中,除了费米能级以上第一个峰值外,其他峰值均有所增大,在-1Ha处出现了两个非含氟单体中不存在的峰,因此紫外吸收能量相应增强。计算结果表明,掺氟有助于紫外吸收性能提升。

关键词: 聚酰亚胺(PI), 氟掺杂, 紫外吸收, 含时密度泛函理论, 激发态

Abstract: The application of cloud computing technology in the network technology has changed the operation of computer training teaching pattern. Considering on the situation of computer training course,this paper put forward the operation cloud computing technology to improve the current computer training platform,and developed the corresponding computer training teaching management platform. Based on tracking and managing the computer training process,the system had the functions of the courseware management,the sharing of resources,the automatic generation of papers,the on-line assessment and so on. With the test,it is found that the function of the system is stable and can meet the needs of the computer training teaching.

Key words: polyimide(PI), fluorine-doping, UV absorption, TD-DFT, excited states

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