Polyimide Electronic Structural and Optical Properties from First Principles Calculations

Jia Qi Lin; Jing Leng; Ming Hui Xia; Jun Hui Shi; Qing Guo Chi

doi:10.4028/www.scientific.net/MSF.694.597

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HomeMaterials Science ForumMaterials Science Forum Vol. 694Polyimide Electronic Structural and Optical...

Polyimide Electronic Structural and Optical Properties from First Principles Calculations

Abstract:

The electronic structural and optical properties of Polyimide (PI) are studied by first principle method of density theory. It is shown that molecules orbit contribution of PI is derived from carbon 2p orbital and oxygen 2p orbital, respectively,and the band gap from the energy band structure is much smaller than that of the experimental value. It is also found that 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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Periodical:

Materials Science Forum (Volume 694)

Pages:

597-601

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.694.597

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Online since:

July 2011

Authors:

Jia Qi Lin, Jing Leng, Ming Hui Xia, Jun Hui Shi, Qing Guo Chi

Keywords:

Electronic Structure, First-Principle, Material, Optical Property, Polyimide

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