Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity

Abstract The electronic structure of an insulator encodes essential signatures of its short-term electrical performance and long-term reliability. A critical long-standing challenge though is that key features of the electronic structure of an insulator (and its evolution) under realistic conditions...

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Autores principales:	Lihua Chen, Tran Doan Huan, Rampi Ramprasad
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/82dd00082bb847448ddfc6b56de649b7
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spelling	oai:doaj.org-article:82dd00082bb847448ddfc6b56de649b72021-12-02T12:32:54ZElectronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity10.1038/s41598-017-06357-y2045-2322https://doaj.org/article/82dd00082bb847448ddfc6b56de649b72017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-06357-yhttps://doaj.org/toc/2045-2322Abstract The electronic structure of an insulator encodes essential signatures of its short-term electrical performance and long-term reliability. A critical long-standing challenge though is that key features of the electronic structure of an insulator (and its evolution) under realistic conditions have not been entirely accessible, either via experimental or computational approaches, due to the inherent complexities involved. In this comprehensive study, we reveal the role of chemical and morphological imperfections that inevitably exist within the technologically important prototypical and pervasive insulator, polyethylene (PE), and at electrode/PE interfaces. Large-scale density functional theory computations and long-time molecular dynamics simulations were employed to accurately recover, explain and unravel a wide variety of experimental data obtained during the electrical degradation of PE. This scheme has allowed us to directly and realistically address the role of chemical, morphological and interfacial complexity in determining electronic structure. These efforts take us a step closer to understanding and potentially controlling dielectric degradation and breakdown.Lihua ChenTran Doan HuanRampi RamprasadNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Lihua Chen Tran Doan Huan Rampi Ramprasad Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
description	Abstract The electronic structure of an insulator encodes essential signatures of its short-term electrical performance and long-term reliability. A critical long-standing challenge though is that key features of the electronic structure of an insulator (and its evolution) under realistic conditions have not been entirely accessible, either via experimental or computational approaches, due to the inherent complexities involved. In this comprehensive study, we reveal the role of chemical and morphological imperfections that inevitably exist within the technologically important prototypical and pervasive insulator, polyethylene (PE), and at electrode/PE interfaces. Large-scale density functional theory computations and long-time molecular dynamics simulations were employed to accurately recover, explain and unravel a wide variety of experimental data obtained during the electrical degradation of PE. This scheme has allowed us to directly and realistically address the role of chemical, morphological and interfacial complexity in determining electronic structure. These efforts take us a step closer to understanding and potentially controlling dielectric degradation and breakdown.
format	article
author	Lihua Chen Tran Doan Huan Rampi Ramprasad
author_facet	Lihua Chen Tran Doan Huan Rampi Ramprasad
author_sort	Lihua Chen
title	Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
title_short	Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
title_full	Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
title_fullStr	Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
title_full_unstemmed	Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity
title_sort	electronic structure of polyethylene: role of chemical, morphological and interfacial complexity
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/82dd00082bb847448ddfc6b56de649b7
work_keys_str_mv	AT lihuachen electronicstructureofpolyethyleneroleofchemicalmorphologicalandinterfacialcomplexity AT trandoanhuan electronicstructureofpolyethyleneroleofchemicalmorphologicalandinterfacialcomplexity AT rampiramprasad electronicstructureofpolyethyleneroleofchemicalmorphologicalandinterfacialcomplexity
_version_	1718393929309618176

Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity

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