芴基张力半导体结构和光电性质的理论研究

doi:10.3866/PKU.WHXB201705104

Acta Phys. -Chim. Sin. ›› 2017, Vol. 33 ›› Issue (9): 1803-1810.doi: 10.3866/PKU.WHXB201705104

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

Yu-Yu LIU¹,Jie-Wei LI²,Yi-Fan BO¹,Lei YANG¹,Xiao-Fei ZHANG³,Ling-Hai XIE^1,*(),Ming-Dong YI¹,Wei HUANG^1,^2,*()

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:2017-03-21 Published:2017-07-05
Contact: Ling-Hai XIE,Wei HUANG E-mail:iamlhxie@njupt.edu.cn;iamwhuang@njupt.edu.cn
Supported by:
the National Natural Science Foundation of China(U1301243);the National Natural Science Foundation of China(2150314);the National Natural Science Foundation of China(21602111);Doctoral Fund of Ministry of Education of China(20133223110007);Natural Science Foundation of Jiangsu Province of China(BM2012010);Natural Science Foundation of Jiangsu Province of China(BK20150832);Program for Postgraduates Research Innovation in University of Jiangsu Province, China(CXZZ13_0470);Nanjing University of Post and Telecommunications, China(NY214176);Nanjing University of Post and Telecommunications, China(NY215172);Nanjing University of Post and Telecommunications, China(NY217082);Nanjing University of Post and Telecommunications, China(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

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

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

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

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