芴基张力半导体结构和光电性质的理论研究

引用本文: 刘玉玉, 李杰伟, 薄一凡, 杨磊, 张效霏, 解令海, 仪明东, 黄维. 芴基张力半导体结构和光电性质的理论研究[J]. 物理化学学报, 2017, 33(9): 1803-1810. doi: 10.3866/PKU.WHXB201705104 shu

Citation: LIU Yu-Yu, LI Jie-Wei, BO Yi-Fan, YANG Lei, ZHANG Xiao-Fei, XIE Ling-Hai, YI Ming-Dong, HUANG Wei. Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1803-1810. doi: 10.3866/PKU.WHXB201705104 shu

芴基张力半导体结构和光电性质的理论研究

刘玉玉 ^1, ,
李杰伟 ^2, ,
薄一凡 ^1, ,
杨磊 ^1, ,
张效霏 ^3, ,
解令海 ^1, ,
仪明东 ^1, ,
黄维 ^1,2,

1.
南京邮电大学信息材料与纳米技术研究院暨有机电子与信息显示国家重点实验室培育基地, 先进生物与化学制造协同创新分中心, 南京 210023;
2.
南京工业大学先进材料研究院暨柔性电子重点实验室, 先进生物与化学制造协同创新中心, 南京 211816;
3.
广西大学数学与信息科学学院, 南宁 530004
基金项目:
国家自然科学基金（U1301243，2150314，21602111），教育部高等学校博士点专项科研基金项目（20133223110007），江苏省自然科学基金（BM2012010，BK20150832），江苏省高校研究生科研创新计划（CXZZ13_0470），南京邮电大学（NY214176，NY215172，NY217082，2016XSG03），江苏省有机电子与信息显示协同创新中心，江苏省高等学校优秀科技创新团队，江苏省高校优势学科建设工程资助项目

摘要: 通过对模型化合物环四-9，9'-二甲基-2，7-芴及其系列的环芴衍生物[n]CFs（n=3-8）的结构、张力能以及光电性质的研究来进一步探讨空间张力对材料光学及电学性质的影响。研究结果表明，随着化合物中芴基数量和直径的增加，张力能减小，能隙增大。具有相同芴基数目的环芴分子，随着分子中张力能减少，分子电离电势逐渐增加，而电子亲和能逐渐减小。通过对模型化合物的空穴和电子重整能研究发现，其数值很接近，说明该类材料是一类潜在的双极性传输材料。同时还发现[n]CFs中，随着张力的减少，其第二发射峰的波长发生了蓝移。综上所述，空间张力为设计多功能有机半导体材料提供了有力工具。

关键词:

English

Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors

1.
Key Laboratory for Organic Electronics and Information Displays & Institute of Advanced Materials(IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing University of Posts & Telecommunications, Nanjing 210023, P. R. China;
2.
Key Laboratory of Flexible Electronics(KLOFE) & Institute of Advanced Materials(IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials(SICAM), Nanjing Tech University, Nanjing 211816, P. R. China;
3.
College of Mathematics and Information science, Guangxi University, Nanning 530004, P. R. China
Received Date: 21 March 2017
Revised Date: 03 May 2017
Available Online: 10 May 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (U1301243, 2150314, 21602111), Doctoral Fund of Ministry of Education of China (20133223110007), Natural Science Foundation of Jiangsu Province of China (BM2012010, BK20150832), Program for Postgraduates Research Innovation in University of Jiangsu Province, China (CXZZ13_0470), Nanjing University of Post and Telecommunications, China (NY214176, NY215172, NY217082, 2016XSG03), Synergetic Innovation Center for Organic Electronics and Information Displays and Excellent Science and Technology Innovation Team of Jiangsu Higher Education Institutions, China (2013), the Priority Academic Program Development of Jiangsu Higher Education Institutions.

Abstract: [4]Cyclo-9,9-dimethyl-2,7-fluorenylene ([4]CF) was used as a model compound to explore the steric strain effect on the structures and photoelectrical properties of materials. A series of strained cyclic polyfluorene materials, [n]CFs (n=3-8), was designed. It was found that the strain energy decreased and the energy gap increased as the number of n and ring diameter increased. The ionization potential and electronic affinity tended to increase and decrease as the strain energy decreased at the same number of [n]CFs, respectively. With a balance between hole and electron reorganization energies in the system, these compounds demonstrated great potential as ambipolar materials. It was also found that [n]CFs showed an obvious blue shift in their emission spectra wavelengths (λ_em2) as the strain energy decreased. Steric strain provides a powerful tool for the design of multifunctional semiconductors in organic optoelectronics.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

芴基张力半导体结构和光电性质的理论研究

English

Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

芴基张力半导体结构和光电性质的理论研究

English

Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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