Poly (ethylene terephthalate) electronic structural and optical propertie from first principles calculations

被引：0
作者：
Lin J. [1 ]
Ni H. [1 ]
Wang C. [1 ]
Lei Q. [1 ]
机构：
[1] Laboratory of Engineering Dielectric and Application of Ministry of Education, Harbin University of Science and Technology, Harbin
来源：
Guangxue Xuebao/Acta Optica Sinica | 2010年 / 30卷 / 11期
关键词：
Electronic structure; First principle; Materials; Optical properties; Polyethylene terephthalate;
D O I：
10.3788/AOS20103011.3239
中图分类号：
学科分类号：
摘要：
The electronic structural and optical properties of Poly (ethylene terephthalate) (PET) are studied based on first principle method of density functional theory. It shows that molecules orbit contribution of PET are derived from carbon 2p orbital and oxygen 2p orbital, respectively. However, the band gap from the energy band structure is much smaller than that of the experimental value. For the highest occupied molecular orbital, the charge density is mainly distributed in the both sides of the benzene ring. However, for the lowest unoccupied molecular orbital, the charge density is mainly distributed on the benzene ring. The band gap calculated from the absorption edge of absorption spectra is in agreement with the result of the energy band structure. Furthermore, the relationship between the formation of dielectric function peaks and other spectral characteristics is interpreted.
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页码：3239 / 3243
页数：4
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