Polyimide Electronic Structural and Optical Properties from First Principles Calculations
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.
J. Q. Lin et al., "Polyimide Electronic Structural and Optical Properties from First Principles Calculations", Materials Science Forum, Vol. 694, pp. 597-601, 2011