Band structure and optical properties of polyaniline polymer material

The present contribution reports on the electronic structure and optical properties of the polyaniline polymer material. The calculations are performed using ab initio total energy calculations within the full-potential linearized augmented plane wave method in the framework of the density functiona...

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Bibliographic Details
Published in:Polymer bulletin (Berlin, Germany) Germany), 2018-07, Vol.75 (7), p.3023-3033
Main Authors: Bouarissa, Asma, Gueddim, Ahmed, Bouarissa, Nadir, Djellali, Souad
Format: Article
Language:English
Subjects:
Approximation
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Complex Fluids and Microfluidics
Density functional theory
Electronic structure
Energy
Energy gap
Mathematical analysis
Optical properties
Organic Chemistry
Original Paper
Oxidation
Physical Chemistry
Physical properties
Plane waves
Polyanilines
Polymer Sciences
Polymers
Sensors
Soft and Granular Matter
Spheres
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Summary:The present contribution reports on the electronic structure and optical properties of the polyaniline polymer material. The calculations are performed using ab initio total energy calculations within the full-potential linearized augmented plane wave method in the framework of the density functional theory. The generalized gradient approximation is used to treat the effects of exchange and correlation. The fundamental band-gap energy and static and high-frequency dielectric constants of the polymer of interest are predicted. The optical spectra against the photon incident energy along both the x- and z -axis are presented and examined.
ISSN:0170-0839
1436-2449
DOI:10.1007/s00289-017-2189-6