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

doi:10.7503/cjcu20200054

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 Xueqin^2,^*(),YANG Lei^1,^*(),XIE Linghai^1,^*(),HUANG Wei^1,^2,³

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)

1. ESM to 1670-1676.pdf(271KB)

Abstract

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:

O641

TrendMD:

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. An Effective Method of Reducing the Internal Reorganization Energy Based on Windmill-like Grid Composed of Four Carbazoles^†[J]. Chem. J. Chinese Universities, 2020, 41(7): 1670.

Figures/Tables 7

References 33

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Species	E_g/eV	λ(h)(AP)/eV	λ(h)(NM)/eV	IP_a/eV	λ(e)(AP)/eV	λ(e)(NM)/eV	EA_a/eV
DZP	0.161	0.181	0.229	6.454	0.179	0.179	-0.329
TZP1	0.150	0.145	0.174	6.291	0.122	0.122	-0.107
TZP2	0.151	0.186	0.307	6.303	0.154	0.156	-0.086
TZP3	0.152	0.156	0.202	6.311	0.151	0.152	-0.089
GZP1	0.161	0.089	0.086	6.338	0.106	0.109	0.072
GZP2	0.153	0.123	0.139	6.294	0.123	0.129	0.177

Species	E_g/eV	λ(h)(AP)/eV	λ(h)(NM)/eV	IP_a/eV	λ(e)(AP)/eV	λ(e)(NM)/eV	EA_a/eV
DZP	0.161	0.181	0.229	6.454	0.179	0.179	-0.329
TZP1	0.150	0.145	0.174	6.291	0.122	0.122	-0.107
TZP2	0.151	0.186	0.307	6.303	0.154	0.156	-0.086
TZP3	0.152	0.156	0.202	6.311	0.151	0.152	-0.089
GZP1	0.161	0.089	0.086	6.338	0.106	0.109	0.072
GZP2	0.153	0.123	0.139	6.294	0.123	0.129	0.177

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

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