DFT Investigation of Substitution Effects on the Electronic Properties of Perylene Bisimides Derivatives

Bo Wei Chen; Ye Wei Xu; Lin Zhang

doi:10.4028/www.scientific.net/AMM.513-517.347

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 513-517DFT Investigation of Substitution Effects on the...

DFT Investigation of Substitution Effects on the Electronic Properties of Perylene Bisimides Derivatives

Abstract:

Perylene Bisimides Derivatives (PBIs) are typical semiconductor materials. The electronic structures of PBIs were successfully investigated by density functions theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the electronic structure and the variational UV-vis absorption spectra of PBIs were explained.

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Periodical:

Applied Mechanics and Materials (Volumes 513-517)

Pages:

347-350

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.513-517.347

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Online since:

February 2014

Authors:

Bo Wei Chen*, Ye Wei Xu, Lin Zhang

Keywords:

DFT, HOMO and LUMO, Perylene Bisimides Derivatives

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