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Ab-initio Modeling of Interfacial Region in Nanocomposite Dielectrics
KTH, School of Electrical Engineering (EES), Electromagnetic Engineering.
KTH, School of Electrical Engineering (EES), Electromagnetic Engineering.ORCID iD: 0000-0001-7269-5241
2015 (English)In: 2015 Electrical Insulation Conference (EIC), IEEE , 2015, 618-620 p.Conference paper (Refereed)Text
Abstract [en]

The interfacial region between a base matrix and nanoparticles in nanocomposite dielectrics is often referred to as the main cause of good performance of nanocomposites as insulating materials. In the present work we compare electronic structure of the interfacial region in the polyethylene magnesium oxide nanocomposite with the electronic structures of its bulk constituents. The calculations were performed with density functional theory, the LDA and AM05 functionals were used. Hydroxylated, silanol-terminated (-SiOH) MgO surfaces and an interface (a surface with grafted through Si alkane chains) were studied. Investigation has shown the presence of surface states in untreated (hydroxylated) MgO (111) surface, while for both silanized surfaces these states are removed. It results in 1.7 eV higher band gap energy compared to the untreated case. Untreated regions present in treated nanoparticle are proposed to behave as traps for electrons.

Place, publisher, year, edition, pages
IEEE , 2015. 618-620 p.
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-184569ISI: 000371481800129ISBN: 978-1-4799-7354-5OAI: diva2:916857
33rd IEEE Electrical Insulation Conference (EIC), JUN 07-10, 2015, Seattle, WA

QC 20160405

Available from: 2016-04-05 Created: 2016-04-01 Last updated: 2016-04-05Bibliographically approved

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