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《Journal of Zhengzhou University(Natural Science Edition)》 2019-01
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The Calculation Accuracy of Band Gap Values and Absorption Spectra of Polymers

WANG Haiyan;ZHANG Qiuyue;LIU Ye;LIAO Peishan;WANG Zhe;LU Huiwen;WANG Fei;School of Physics and Engineering,Zhengzhou University;Advanced Analysis and Computation Center,Zhengzhou University;  
The first principle based on density functional theory was an effective method to calculate the band gap values and absorption spectra of conjugated polymers. Firstly,the influence of the number of unit cell in the molecular structure model on the calculation results was studied. The results showed that the band gap value of finite system converged to the band gap value of infinite period. Secondly,the effect of three kinds of functional functions on the calculation precision was investigated. The results showed that the band gap of the polymer increased subsequently after PBE functional,HSE06 functional and B3 LYP functional calculation. The band gap value of polymer determining by B3 LYP was closer to the experimental value,indicating that the exchange relation item of B3 LYP was suitable to describe the electron structure of polymer molecule. Finally,the absorption spectra of six polymers were calculated by using B3 LYP functional. The peak position and width of absorption spectra were consistent with the experimental results.
【Fund】: 国家自然科学基金项目(61440030);; 河南省自然科学基金项目(11447352)
【CateGory Index】: TM914.4
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