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 k J/mol)比椅式构象GZP2(122.88 k J/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 e V,可作为潜在的电荷传输材料.
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.
作者
史海涵
吴香萍
彭辛哲
余国静
董朝阳
纪瑶瑶
杨思文
陈俊林
王锦
冉雪芹
杨磊
解令海
黄维
SHI Haihan;WU Xiangping;PENG Xinzhe;YU Guojing;DONG Chaoyang;JI Yaoyao;YANG Siwen;CHEN Junlin;WANG Jin;RAN Xueqin;YANG Lei;XIE Linghai;HUANG Wei(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;Key Laboratory of Flexible Electronic,Institute of Advanced Material,Nanjing Tech University,Nanjing 211816,China;Shaanxi Institute of Flexible Electronics,Northwestern Polytechnical University,Xi’an 710072,China)
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2020年第7期1670-1676,共7页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:21503114,21774061,61605090,61604076)
南京邮电大学科学基金(批准号:NY215056,NY214176,NY215172,2016XSG03)资助.
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
Density functional theory
Electronic structure
Reorganization energy
Fluorene
Non covalent interaction
