高等学校化学学报 ›› 2020, Vol. 41 ›› Issue (7): 1670-1676.doi: 10.7503/cjcu20200054

• 物理化学 • 上一篇    下一篇

一种基于风车格结构的有效降低内重组能的咔唑类格子化分子

史海涵1,吴香萍1,彭辛哲1,余国静1,董朝阳1,纪瑶瑶1,杨思文1,陈俊林1,王锦1,冉雪芹2,*(),杨磊1,*(),解令海1,*(),黄维1,2,3   

  1. 1.南京邮电大学有机电子与信息显示国家重点实验室培育基地, 江苏省生物传感材料与技术重点实验室, 材料科学与工程学院, 海外教育学院, 南京 210023
    2.南京工业大学柔性电子重点实验室, 先进材料研究院, 南京 211816
    3.西北工业大学柔性电子研究院, 西安 710072
  • 收稿日期:2020-01-22 出版日期:2020-07-10 发布日期:2020-05-03
  • 通讯作者: 冉雪芹,杨磊,解令海 E-mail:iamxqran@njtech.edu.cn;iamlyang@njupt.edu.cn;iamlhxie@njupt.edu.cn
  • 基金资助:
    国家自然科学基金(21503114);国家自然科学基金(21774061);国家自然科学基金(61605090);国家自然科学基金(61604076);南京邮电大学科学基金(NY215056);南京邮电大学科学基金(NY214176);南京邮电大学科学基金(NY215172);南京邮电大学科学基金(2016XSG03)

An Effective Method of Reducing the Internal Reorganization Energy Based on Windmill-like Grid Composed of Four Carbazoles

SHI Haihan1,WU Xiangping1,PENG Xinzhe1,YU Guojing1,DONG Chaoyang1,JI Yaoyao1,YANG Siwen1,CHEN Junlin1,WANG Jin1,RAN Xueqin2,*(),YANG Lei1,*(),XIE Linghai1,*(),HUANG Wei1,2,3   

  1. 1. Key Laboratory for Organic Electronics and Information Displays & Jiangsu Key Laboratory for Biosensors, School of Materials Science and Engineering, College of Overseas Education, Nanjing University of Posts & Telecommunications, Nanjing 210023, China
    2. Key Laboratory of Flexible Electronic, Institute of Advanced Material, Nanjing Tech University, Nanjing 211816, China
    3. Shaanxi Institute of Flexible Electronics, Northwestern Polytechnical University, Xi’an 710072, China
  • Received:2020-01-22 Online:2020-07-10 Published:2020-05-03
  • Contact: Xueqin RAN,Lei YANG,Linghai XIE E-mail:iamxqran@njtech.edu.cn;iamlyang@njupt.edu.cn;iamlhxie@njupt.edu.cn
  • Supported by:
    † National Natural Science Foundation of China(21503114);National Natural Science Foundation of China(21774061);National Natural Science Foundation of China(61605090);National Natural Science Foundation of China(61604076);Telecommunications Scientific Foundation of Nanjing University of Posts, China(NY215056);Telecommunications Scientific Foundation of Nanjing University of Posts, China(NY214176);Telecommunications Scientific Foundation of Nanjing University of Posts, China(NY215172);Telecommunications Scientific Foundation of Nanjing University of Posts, China(2016XSG03)

摘要:

基于密度泛函理论(DFT)设计了一种新型的由4个咔唑组成的类芴风车格(GZP)的有机半导体材料, 研究了其结构特点及热力学和电子性质. 结果表明, GZP分为船式和椅式2种构象, 且船式构象GZP1(0 kJ/mol)比椅式构象GZP2(122.88 kJ/mol)稳定; GZP1构象的内孔径为0.298 nm, 外孔径为1.079 nm; GZP1的内重组能非常低, 空穴和电子重组能分别为0.089和0.106 eV, 可作为潜在的电荷传输材料.

关键词: 密度泛函理论, 电子结构, 重组能, 类芴材料, 弱相互作用

Abstract:

The charge mobility of organic semiconductor materials has been a research hotspot. A new type of grid-like organic semiconductor material was designed and calculated through density functional theory(DFT). The structures of windmill-like grid composed of four carbazoles(GZP) were discussed in detail, as well as their thermodynamic and electronic properties. The results show that they have such a regular structure that may be easily synthesized in the laboratory. The boat-like GZP1(0 kJ/mol) is more stable than the ship-type GZP2(122.88 kJ/mol). The internal and external diameters of GZP1 are 0.298 and 1.079 nm, respectively. Especially, the internal recombination energy of GZP1 is very low, so that it can be used as a good charge transport material.

Key words: Density functional theory, Electronic structure, Reorganization energy, Fluorene, Non covalent interaction

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