郑州大学学报（理学版）2019，Vol.51Issue(1)：63-68,6.DOI:10.13705/j.issn.1671-6841.2018023
聚合物带隙及吸收光谱计算精度的研究
The Calculation Accuracy of Band Gap Values and Absorption Spectra of Polymers
摘要
Abstract
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 B3LYP functional calculation. The band gap value of polymer determining by B3LYP was closer to the experimental value, indicating that the exchange relation item of B3LYP was suitable to describe the electron structure of polymer molecule. Finally, the absorption spectra of six polymers were calculated by using B3LYP functional. The peak position and width of absorption spectra were consistent with the ex-perimental results.关键词
密度泛函理论/D-A共聚物/杂化泛函/有机太阳能电池Key words
density functional theory/D-A copolymer/hybrid functional/organic solar battery分类
信息技术与安全科学引用本文复制引用
王海燕,张秋月,刘晔,廖培山,王喆,路惠雯,王飞..聚合物带隙及吸收光谱计算精度的研究[J].郑州大学学报（理学版）,2019,51(1):63-68,6.基金项目
国家自然科学基金项目(61440030) （61440030）
河南省自然科学基金项目(11447352). （11447352）
