| 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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| 引用本文： | 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[J].高等学校化学学报,2020,41(7):1670. |
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| 作者姓名： | 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 |
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| 作者单位： | 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 2100232.南京工业大学柔性电子重点实验室, 先进材料研究院, 南京 2118163.西北工业大学柔性电子研究院, 西安 710072 |
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| 基金项目： | 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) |
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| 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.
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| 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 |
| 收稿时间： | 2020-01-22 |
An Effective Method of Reducing the Internal Reorganization Energy Based on Windmill-like Grid Composed of Four Carbazoles† |
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| 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].Chemical Research In Chinese Universities,2020,41(7):1670. |
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| Authors: | 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 |
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| Institution: | 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, China2. Key Laboratory of Flexible Electronic, Institute of Advanced Material, Nanjing Tech University, Nanjing 211816, China3. Shaanxi Institute of Flexible Electronics, Northwestern Polytechnical University, Xi’an 710072, China |
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| 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. |
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| Keywords: | Density functional theory Electronic structure Reorganization energy Fluorene Non covalent interaction |
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