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

Haihan Shi; Xiangping Wu; Xinzhe Peng; Guojing Yu; Chaoyang Dong; Yaoyao Ji; Siwen Yang; Junlin Chen; Jin Wang; Xueqin Ran; Lei Yang; Linghai Xie; Wei Huang

doi:10.7503/cjcu20200054

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

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

Haihan Shi
, Xiangping Wu
, Xinzhe Peng
, Guojing Yu
, Chaoyang Dong
, Yaoyao Ji
, Siwen Yang
, Junlin Chen
, Jin Wang
, Xueqin Ran
, Lei Yang
, Linghai Xie
, Wei Huang

Institute of Flexible Electronics

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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.

Translated title of the contribution	An Effective Method of Reducing the Internal Reorganization Energy Based on Windmill-like Grid Composed of Four Carbazoles
Original language	Chinese (Traditional)
Pages (from-to)	1670-1676
Number of pages	7
Journal	Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities
Volume	41
Issue number	7
DOIs	https://doi.org/10.7503/cjcu20200054
State	Published - 10 Jul 2020

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title = "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",

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.",

keywords = "Density functional theory, Electronic structure, Fluorene, Non covalent interaction, Reorganization energy",

author = "Haihan Shi and Xiangping Wu and Xinzhe Peng and Guojing Yu and Chaoyang Dong and Yaoyao Ji and Siwen Yang and Junlin Chen and Jin Wang and Xueqin Ran and Lei Yang and Linghai Xie and Wei Huang",

year = "2020",

month = jul,

day = "10",

doi = "10.7503/cjcu20200054",

language = "繁体中文",

volume = "41",

pages = "1670--1676",

journal = "Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "7",

}

TY - JOUR

T1 - 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

AU - Shi, Haihan

AU - Wu, Xiangping

AU - Peng, Xinzhe

AU - Yu, Guojing

AU - Dong, Chaoyang

AU - Ji, Yaoyao

AU - Yang, Siwen

AU - Chen, Junlin

AU - Wang, Jin

AU - Ran, Xueqin

AU - Yang, Lei

AU - Xie, Linghai

AU - Huang, Wei

PY - 2020/7/10

Y1 - 2020/7/10

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Electronic structure

KW - Fluorene

KW - Non covalent interaction

KW - Reorganization energy

UR - https://www.scopus.com/pages/publications/85087884573

U2 - 10.7503/cjcu20200054

DO - 10.7503/cjcu20200054

M3 - 文章

AN - SCOPUS:85087884573

SN - 0251-0790

VL - 41

SP - 1670

EP - 1676

JO - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

JF - Gaodeng Xuexiao Huaxue Xuebao/Chemical Journal of Chinese Universities

IS - 7

ER -

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

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