Structural and Electronic Properties of Defect‐Free and Defect‐Containing Polypropylene: A Computational Study by van der Waals Density‐Functional Method

Structural and Electronic Properties of Defect‐Free and Defect‐Containing Polypropylene: A... IntroductionAs a result of its low density, high melt point, tensile strength, and resistance to chemical attack, polypropylene (PP) has wide applications in both industrial and domestic products. In particular, polypropylene is the polymer most widely used to manufacture capacitor film. Increasing the energy density of high voltage capacitors requires further improvements in the electrical performance of the polypropylene capacitor film, especially improved dielectric breakdown field, which motivates the present computational study on structural and electrical properties of this important polymeric material by means of computational quantum mechanics based on density‐functional theory.The engineering breakdown field of polypropylene is believed to be extrinsic. Extrinsic factors that can affect breakdown strength of polypropylene include morphology and chemical impurities. Recent studies based on density‐functional calculations have shown the presence of impurity states in the bandgap caused by chemical impurities in polyethylene and polypropylene, which may result in overlapping of the electron density between polymer backbones. This facilitates the hopping of charge carriers between valence and conduction bands, which increases the conductivity of the material and facilitates the thermal breakdown thereof.In this paper, we present a thorough study of structural and electronic properties of crystalline isotactic polypropylene (iPP) in the α‐phase, i.e., monoclinic http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physica Status Solidi (B) Basic Solid State Physics Wiley

Structural and Electronic Properties of Defect‐Free and Defect‐Containing Polypropylene: A Computational Study by van der Waals Density‐Functional Method

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Publisher
Wiley
Copyright
© 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
ISSN
0370-1972
eISSN
1521-3951
D.O.I.
10.1002/pssb.201700036
Publisher site
See Article on Publisher Site

Abstract

IntroductionAs a result of its low density, high melt point, tensile strength, and resistance to chemical attack, polypropylene (PP) has wide applications in both industrial and domestic products. In particular, polypropylene is the polymer most widely used to manufacture capacitor film. Increasing the energy density of high voltage capacitors requires further improvements in the electrical performance of the polypropylene capacitor film, especially improved dielectric breakdown field, which motivates the present computational study on structural and electrical properties of this important polymeric material by means of computational quantum mechanics based on density‐functional theory.The engineering breakdown field of polypropylene is believed to be extrinsic. Extrinsic factors that can affect breakdown strength of polypropylene include morphology and chemical impurities. Recent studies based on density‐functional calculations have shown the presence of impurity states in the bandgap caused by chemical impurities in polyethylene and polypropylene, which may result in overlapping of the electron density between polymer backbones. This facilitates the hopping of charge carriers between valence and conduction bands, which increases the conductivity of the material and facilitates the thermal breakdown thereof.In this paper, we present a thorough study of structural and electronic properties of crystalline isotactic polypropylene (iPP) in the α‐phase, i.e., monoclinic

Journal

Physica Status Solidi (B) Basic Solid State PhysicsWiley

Published: Jan 1, 2018

Keywords: ; ; ;

References

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