物理化学学报 >> 2017, Vol. 33 >> Issue (9): 1803-1810.doi: 10.3866/PKU.WHXB201705104

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芴基张力半导体结构和光电性质的理论研究

刘玉玉1,李杰伟2,薄一凡1,杨磊1,张效霏3,解令海1,*(),仪明东1,黄维1,2,*()   

  1. 1 南京邮电大学信息材料与纳米技术研究院暨有机电子与信息显示国家重点实验室培育基地,先进生物与化学制造协同创新分中心,南京210023
    2 南京工业大学先进材料研究院暨柔性电子重点实验室,先进生物与化学制造协同创新中心,南京211816
    3 广西大学数学与信息科学学院,南宁530004
  • 收稿日期:2017-03-21 发布日期:2017-07-05
  • 通讯作者: 解令海,黄维 E-mail:iamlhxie@njupt.edu.cn;iamwhuang@njupt.edu.cn
  • 基金资助:
    国家自然科学基金(U1301243);国家自然科学基金(2150314);国家自然科学基金(21602111);教育部高等学校博士点专项科研基金项目(20133223110007);江苏省自然科学基金(BM2012010);江苏省自然科学基金(BK20150832);江苏省高校研究生科研创新计划(CXZZ13_0470);南京邮电大学(NY214176);南京邮电大学(NY215172);南京邮电大学(NY217082);南京邮电大学(2016XSG03);江苏省有机电子与信息显示协同创新中心,江苏省高等学校优秀科技创新团队,江苏省高校优势学科建设工程资助项目

Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors

Yu-Yu LIU1,Jie-Wei LI2,Yi-Fan BO1,Lei YANG1,Xiao-Fei ZHANG3,Ling-Hai XIE1,*(),Ming-Dong YI1,Wei HUANG1,2,*()   

  1. 1 Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials(IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts & Telecommunications, Nanjing 210023, P. R. China
    2 Key Laboratory of Flexible Electronics(KLOFE) & Institute of Advanced Materials(IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials(SICAM), Nanjing Tech University, Nanjing 211816, P. R. China
    3 College of Mathematics and Information science, Guangxi University, Nanning 530004, P. R. China
  • Received:2017-03-21 Published:2017-07-05
  • Contact: Ling-Hai XIE,Wei HUANG E-mail:iamlhxie@njupt.edu.cn;iamwhuang@njupt.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(U1301243);the National Natural Science Foundation of China(2150314);the National Natural Science Foundation of China(21602111);Doctoral Fund of Ministry of Education of China(20133223110007);Natural Science Foundation of Jiangsu Province of China(BM2012010);Natural Science Foundation of Jiangsu Province of China(BK20150832);Program for Postgraduates Research Innovation in University of Jiangsu Province, China(CXZZ13_0470);Nanjing University of Post and Telecommunications, China(NY214176);Nanjing University of Post and Telecommunications, China(NY215172);Nanjing University of Post and Telecommunications, China(NY217082);Nanjing University of Post and Telecommunications, China(2016XSG03);Synergetic Innovation Center for Organic Electronics and Information Displays and Excellent Science and Technology Innovation Team of Jiangsu Higher Education Institutions, China (2013), the Priority Academic Program Development of Jiangsu Higher Education Institutions

摘要:

通过对模型化合物环四-9,9'-二甲基-2,7-芴及其系列的环芴衍生物[n]CFs(n=3-8)的结构、张力能以及光电性质的研究来进一步探讨空间张力对材料光学及电学性质的影响。研究结果表明,随着化合物中芴基数量和直径的增加,张力能减小,能隙增大。具有相同芴基数目的环芴分子,随着分子中张力能减少,分子电离电势逐渐增加,而电子亲和能逐渐减小。通过对模型化合物的空穴和电子重整能研究发现,其数值很接近,说明该类材料是一类潜在的双极性传输材料。同时还发现[n]CFs中,随着张力的减少,其第二发射峰的波长发生了蓝移。综上所述,空间张力为设计多功能有机半导体材料提供了有力工具。

关键词: 芴类材料, 有机半导体, 张力大环, 光电性质, 密度泛函理论计算

Abstract:

[4]Cyclo-9, 9-dimethyl-2, 7-fluorenylene ([4]CF) was used as a model compound to explore the steric strain effect on the structures and photoelectrical properties of materials. A series of strained cyclic polyfluorene materials, [n]CFs (n=3-8), was designed. It was found that the strain energy decreased and the energy gap increased as the number of n and ring diameter increased. The ionization potential and electronic affinity tended to increase and decrease as the strain energy decreased at the same number of [n]CFs, respectively. With a balance between hole and electron reorganization energies in the system, these compounds demonstrated great potential as ambipolar materials. It was also found that [n]CFs showed an obvious blue shift in their emission spectra wavelengths (λem2) as the strain energy decreased. Steric strain provides a powerful tool for the design of multifunctional semiconductors in organic optoelectronics.

Key words: Fluorene material, Organic semiconductor, Strained macrocycle, Opto-electronic property, Density functional theory calculation

MSC2000: 

  • O641