基于苯并噻二唑和硅芴的一系列红光材料的载流子传输性质及荧光性质

doi:10.3866/PKU.WHXB201403113

Abstract

Abstract:

The ground and excited states, charge- transport, and fluorescence properties of a series of polymers based on benzothiadiazole and silafluorene were investigated using density functional theory (DFT). The band gaps, ionization potentials, electron affinities, the lowest excitation energies, and absorption spectra of the polymers were estimated by extrapolating those of the oligomers to infinite chain lengths. The results show that the hole/electron injection/transport abilities and the optical properties of the polymers are significantly affected by the position of the benzothiadiazole group on the silafluorene group and the position of the butyl group on the thiophene group. (SiF2-DHTBT1-m)_n and (SiF1-DHTBT1-m)_n [hereafter SiF and DHTBT are silafluorene and 4,7-di(2-thienyl)-2,1,3-benzothiadiazole, respectively] show good hole and electron injection performances but (SiF1-DHTBT1-o)_n and (SiF1-DHTBT1-p)_n exhibit poor carrier injection performances. The predicted emission spectra of the polymers are located in the red visible-light range, except in the case of (SiF1-DHTBT1-o)_n.

Key words: Density functional theory, Hole and electron injection, Extrapolation method, Polymer, SiF

LI Yan, ZOU Lu-Yi, REN Ai-Min. Charge Transport and Fluorescence Properties of a Series of Red-Emitting Materials Based on Benzothiadiazole and Silafluorene[J].Acta Phys. -Chim. Sin., 2014, 30(5): 855-865.

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Charge Transport and Fluorescence Properties of a Series of Red-Emitting Materials Based on Benzothiadiazole and Silafluorene

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