The transport properties of oxygen vacancy-related polaron-like bound state in HfOx

The oxygen vacancy-related polaron-like bound state migration in HfOx accounting for the observed transport properties in the high resistance state of resistive switching is investigated by the density functional theory with hybrid functional. The barrier of hopping among the threefold oxygen vacanc...

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Main Authors: Wang, Zhongrui, Yu, Hongyu, Su, Haibin
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2014
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Online Access:https://hdl.handle.net/10356/101307
http://hdl.handle.net/10220/18400
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1013072023-07-14T15:53:25Z The transport properties of oxygen vacancy-related polaron-like bound state in HfOx Wang, Zhongrui Yu, Hongyu Su, Haibin School of Materials Science & Engineering DRNTU::Engineering::Materials The oxygen vacancy-related polaron-like bound state migration in HfOx accounting for the observed transport properties in the high resistance state of resistive switching is investigated by the density functional theory with hybrid functional. The barrier of hopping among the threefold oxygen vacancies is strongly dependent on the direction of motion. Especially, the lowest barrier along the <001> direction is 90 meV, in agreement with the experimental value measured from 135 K to room temperature. This hopping mainly invokes the z-directional motion of hafnium and threefold oxygen atoms in the vicinity of the oxygen vacancy resulted from the synergized combination of coupled phonon modes. In the presence of surface, the lowest barrier of hopping between the surface oxygen vacancies is 360 meV along the <101> direction, where the significant surface perpendicular motion of hafnium and twofold oxygen atoms surrounding the oxygen vacancy is identified to facilitate this type of polaron-like bound state migration. Thus, the migration on the surfaces could be more important at the high temperature. Published version 2014-01-03T08:38:11Z 2019-12-06T20:36:30Z 2014-01-03T08:38:11Z 2019-12-06T20:36:30Z 2013 2013 Journal Article Wang, Z., Yu, H., & Su, H. (2013). The transport properties of oxygen vacancy-related polaron-like bound state in HfOx. Scientific reports, 3, 1-6. 2045-2322 https://hdl.handle.net/10356/101307 http://hdl.handle.net/10220/18400 10.1038/srep03246 24317593 en Scientific reports © 2013 The Authors. This paper was published in Scientific Reports and is made available as an electronic reprint (preprint) with permission of the authors. The paper can be found at the following official DOI: [http://dx.doi.org/10.1038/srep03246]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Engineering::Materials
spellingShingle DRNTU::Engineering::Materials
Wang, Zhongrui
Yu, Hongyu
Su, Haibin
The transport properties of oxygen vacancy-related polaron-like bound state in HfOx
description The oxygen vacancy-related polaron-like bound state migration in HfOx accounting for the observed transport properties in the high resistance state of resistive switching is investigated by the density functional theory with hybrid functional. The barrier of hopping among the threefold oxygen vacancies is strongly dependent on the direction of motion. Especially, the lowest barrier along the <001> direction is 90 meV, in agreement with the experimental value measured from 135 K to room temperature. This hopping mainly invokes the z-directional motion of hafnium and threefold oxygen atoms in the vicinity of the oxygen vacancy resulted from the synergized combination of coupled phonon modes. In the presence of surface, the lowest barrier of hopping between the surface oxygen vacancies is 360 meV along the <101> direction, where the significant surface perpendicular motion of hafnium and twofold oxygen atoms surrounding the oxygen vacancy is identified to facilitate this type of polaron-like bound state migration. Thus, the migration on the surfaces could be more important at the high temperature.
author2 School of Materials Science & Engineering
author_facet School of Materials Science & Engineering
Wang, Zhongrui
Yu, Hongyu
Su, Haibin
format Article
author Wang, Zhongrui
Yu, Hongyu
Su, Haibin
author_sort Wang, Zhongrui
title The transport properties of oxygen vacancy-related polaron-like bound state in HfOx
title_short The transport properties of oxygen vacancy-related polaron-like bound state in HfOx
title_full The transport properties of oxygen vacancy-related polaron-like bound state in HfOx
title_fullStr The transport properties of oxygen vacancy-related polaron-like bound state in HfOx
title_full_unstemmed The transport properties of oxygen vacancy-related polaron-like bound state in HfOx
title_sort transport properties of oxygen vacancy-related polaron-like bound state in hfox
publishDate 2014
url https://hdl.handle.net/10356/101307
http://hdl.handle.net/10220/18400
_version_ 1772828704366395392