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

doi:10.7503/cjcu20200054

高等学校化学学报 ›› 2020, Vol. 41 ›› Issue (7): 1670.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

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.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 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)

摘要/Abstract

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

中图分类号:

O641

TrendMD:

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. 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. 高等学校化学学报, 2020, 41(7): 1670.

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^†. Chem. J. Chinese Universities, 2020, 41(7): 1670.

图/表 7

Fig.1 Schematic diagram of four-point method for hole(A) and electron(B) transfer

Fig.2 Schematic diagram of the organic molecules with shape of the windmill(A) and the molecular structure(B) of GZP

Fig.3 Top and side view of the optimized geometries of DZP, TZPs and GZPs with the corresponding energy levels

Fig.4 Frontier molecular orbitals(HOMO and LUMO) of DZP, TZPs, GZPs

Table 1 Internal reorganization energies calculated by AP method and NM analysis of DZP, TZPs and GZPs as well as the Eg, IP, and EA values

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

Fig.5 Scatter plots of the reduced density gradient(RDG)(A,C) and the RDG isosurface(B,D) for GZP1(A,B) and GZP2(C,D)

Fig.6 Contributions of vibrational modes to the relaxation energy[λ(1)] for DZP(A), TZP1(B), TZP2(C), TZP3(D), GZP1(E) and GZP2(F)

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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

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

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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

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

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