Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session B33: Advanced Materials for Applications: Fabrication, Lithography and Instrumentation
11:15 AM–2:03 PM,
Monday, March 4, 2019
BCEC
Room: 204B
Sponsoring
Unit:
FIAP
Chair: Ronald Warzoha
Abstract: B33.00003 : Theory and simulation of charge injection at metal-polymer interfaces
11:39 AM–11:51 AM
Presenter:
YIYUAN WANG
(Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK)
Authors:
YIYUAN WANG
(Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK)
Arash A Mostofi
(Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK)
Mikael Unge
(ABB Corporate Research, 72178 Västerås, Sweden)
In this work, we construct in silico atomic and molecular models of metal-polymer interfaces for two polymers commonly used in HVDC applications, namely polyethylene (PE) and polypropylene (PP). Using first-principles electronic structure calculations, we compute charge injection barriers for our interface systems. The effect of chemical and structural features, such as extrinsic chemical defects in the polymer (e.g., C=O and C-Cl groups) and physical morphology (e.g., amorphous vs crystalline regions in the polymer) are also considered.
Our results indicate potential avenues for the rational design of polymeric insulators that are more resistant to charge leakage.
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