Chem. J. Chinese Universities ›› 2020, Vol. 41 ›› Issue (7): 1670.doi: 10.7503/cjcu20200054

• Physical Chemistry • Previous Articles     Next Articles

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)

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

CLC Number: 

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