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
Physica Status Solidi (B) Basic Solid State Physics – Wiley
Published: Jan 1, 2018
Keywords: ; ; ;
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