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ZnO-polyethylene interface: Band alignment
KTH, School of Electrical Engineering (EES), Electromagnetic Engineering.
KTH, School of Electrical Engineering (EES), Electromagnetic Engineering. ABB Corporate Research, Sweden.ORCID iD: 0000-0001-7269-5241
KTH, School of Chemical Science and Engineering (CHE).ORCID iD: 0000-0002-3149-4045
2017 (English)In: Proceedings of the International Symposium on Electrical Insulating Materials, Institute of Electrical Engineers of Japan , 2017, Vol. 1, p. 363-365Conference paper, Published paper (Refereed)
Abstract [en]

Zinc oxide-polyethylene nanocomposites have a potential to be used for high voltage insulation. Here, we investigate electronic properties of zinc oxide-polyethylene interface using density functional theory. Interface states up to 1 eV below conduction band edge are found in polyethylene. Our results suggest that the energy bands of ZnO and polyethylene align to comply with vacuum level equality. We use our findings to establish mechanisms of band alignment at the interfaces between polyethylene and crystal materials.

Place, publisher, year, edition, pages
Institute of Electrical Engineers of Japan , 2017. Vol. 1, p. 363-365
Keywords [en]
Electronic properties, Nanocomposites, Polyethylene, Traps, Zinc oxide
National Category
Other Chemistry Topics
Identifiers
URN: urn:nbn:se:kth:diva-224298ISI: 000428288000082Scopus ID: 2-s2.0-85041858012ISBN: 9784886860996 OAI: oai:DiVA.org:kth-224298DiVA, id: diva2:1190724
Conference
2017 International Symposium on Electrical Insulating Materials, ISEIM 2017, Toyohashi Chamber of Commerce and Industry, Toyohashi, Japan, 11 September 2017 through 15 September 2017
Funder
Swedish Foundation for Strategic Research Swedish National Infrastructure for Computing (SNIC)SweGRIDS - Swedish Centre for Smart Grids and Energy Storage
Note

QC 20180315

Available from: 2018-03-15 Created: 2018-03-15 Last updated: 2018-05-07Bibliographically approved
In thesis
1. Ab initio modelling of interfaces in nanocomposites for high voltage insulation
Open this publication in new window or tab >>Ab initio modelling of interfaces in nanocomposites for high voltage insulation
2018 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Dielectric nanocomposite materials have been experimentally proven to have properties that are beneficial in applications for efficient energy transport. However, today there are still no empirical models or rules that can predict the performance of a certain combination of materials in the nanocomposite, and there are also no definitive explanations of their dielectric behavior. A deeper understanding of the phenomena behind these materials' response to an applied electric field can open new possibilities for improvement of the insulating properties of nanocomposites.

The goal of this work is to locate the key processes that are responsible for dielectric performance. The methodology of the study is based on ab initio technology, that relies solely on the knowledge of chemical and structural composition of the material. In this work, the charge-related properties of nanocomposite interfaces are studied. The primary material of the study is chosen to be polyethylene-based composite with magnesium oxide nanoparticles.

The impact of the nanoparticle crystal surface termination and its silane treatment on the electronic structure of the interface between MgO and polyethylene are investigated here. Moreover, the effects of presence of carboxyl defect and water molecule near the interface are considered in this work as well.

Based on the calculated electronic structure data, a model for charge dynamics is proposed. The model explains mechanisms for conductivity and space charge reduction in nanocomposites, but also predicts an increase in thermal stress and susceptibility for chemical defects. It is suggested here that the suppression mechanisms for space charge and conductivity in nanocomposites are inherently unstable and can also accelerate material aging.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2018. p. 67
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
urn:nbn:se:kth:diva-225964 (URN)978-91-7729-743-7 (ISBN)
Public defence
2018-05-04, E3, Osquars backe 14, Stockholm, 13:00 (English)
Opponent
Supervisors
Funder
Swedish Energy Agency, 36151SweGRIDS - Swedish Centre for Smart Grids and Energy Storage
Note

QC 20180413

Available from: 2018-04-13 Created: 2018-04-11 Last updated: 2018-04-16Bibliographically approved

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Unge, Mikael

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Kubyshkina, ElenaJonsson, B. Lars G.Unge, Mikael
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