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

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: 3 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.

[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.
- Fluorene material,
- Organic semiconductor,
- Strained macrocycle,
- Opto-electronic property,
- Density functional theory calculation
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