Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Weckman, Timo
dc.contributor.author Laasonen, Kari
dc.date.accessioned 2017-01-19T11:09:45Z
dc.date.issued 2016
dc.identifier.citation Weckman , T & Laasonen , K 2016 , ' Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles ' JOURNAL OF PHYSICAL CHEMISTRY C . DOI: 10.1021/acs.jpcc.6b06141 en
dc.identifier.issn 1932-7447
dc.identifier.issn 1932-7455
dc.identifier.other PURE UUID: 96be2ed3-5c5b-4f07-9369-c3c1fd51e347
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/atomic-layer-deposition-of-zinc-oxide-diethyl-zinc-reactions-and-surface-saturation-from-first-principles(96be2ed3-5c5b-4f07-9369-c3c1fd51e347).html
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/7452977/Atomic_Layer_Deposition_of_Zinc_Oxide_Diethyl_Zinc_Reactions_and_Surface_Saturation_from_First_Principles_.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/24277
dc.description.abstract Zinc oxide thin films grown via atomic layer deposition have been under intense research for the past few years. Here we present a comprehensive density functional theory study on the atomic layer deposition of zinc oxide. The adsorption of diethyl zinc and subsequent surface reactions are studied on an ideal (100) ZnO surface as well as on a stepped surface in order to compare an ideal and a nonideal surface structures. Our results show that diethyl zinc adsorbs and reacts rapidly on the surface to form monoethyl zinc. Our calculations also show that the initial ligand-exchange reactions are preferred on the planar surface over the step surface. Further reaction from monoethyl zinc to adsorbed zinc atoms has a high reaction barrier. We present two surface structures for the saturated zinc oxide surface at the end of the diethyl zinc pulse corresponding to a low and a high temperature approximations that are in good agreement with the experiments. en
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries JOURNAL OF PHYSICAL CHEMISTRY C en
dc.rights openAccess en
dc.subject.other 116 Chemical sciences en
dc.title Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Chemistry
dc.subject.keyword ALD
dc.subject.keyword DFT
dc.subject.keyword Zinc oxide
dc.subject.keyword 116 Chemical sciences
dc.identifier.urn URN:NBN:fi:aalto-201701191222
dc.identifier.doi 10.1021/acs.jpcc.6b06141
dc.date.embargo info:eu-repo/date/embargoEnd/2017-09-01


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