Surface defects on ZnO nanowires: implications for design of sensors
Surface defects are commonly believed to be fundamentally important to gas-sensor performance. We examine the effect of gas coverage and ethanol orientation on its adsorption on the stoichiometric and oxygen deficient ( ) nanowire surface. Our density functional theory calculations show that ethanol...
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creator | Spencer, Michelle J S Wong, Kester W J Yarovsky, Irene |
description | Surface defects are commonly believed to be fundamentally important to gas-sensor performance. We examine the effect of gas coverage and ethanol orientation on its adsorption on the stoichiometric and oxygen deficient ( ) nanowire surface. Our density functional theory calculations show that ethanol adsorbs in multiple stable configurations at coverages between 1 4 and 1 ML, highlighting the ability of ZnO to detect ethanol. Ethanol prefers to bind to a surface Zn via the adsorbate oxygen atom and, if a surface oxygen atom is in close proximity, the molecule is further stabilized by formation of a hydrogen bond between the hydrogen of the hydroxyl group and the surface oxygen. Two primary adsorption configurations were identified and have different binding strengths that could be distinguished experimentally by the magnitude of their OH stretching frequency. Our findings show that ethanol adsorbed on the oxygen deficient ZnO( ) surface has a reduced binding strength. This is due to either the lack of a hydrogen bond (due to a deficiency in surface oxygen) or to surface reconstruction that occurs on the defect surface that weakens the hydrogen bond interaction. This reduced binding on the oxygen deficient surface is in contrast to the defect enhanced gas-sensor interaction for other gases. Despite this difference, ethanol still acts as a reducing gas, donating electrons to the surface and decreasing the band gap. We show that multiple adsorbed ethanol molecules prefer to be orientated parallel to each other to facilitate the hydrogen bonding to the defect-free surface for enhanced interaction. |
doi_str_mv | 10.1088/0953-8984/24/30/305001 |
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We examine the effect of gas coverage and ethanol orientation on its adsorption on the stoichiometric and oxygen deficient ( ) nanowire surface. Our density functional theory calculations show that ethanol adsorbs in multiple stable configurations at coverages between 1 4 and 1 ML, highlighting the ability of ZnO to detect ethanol. Ethanol prefers to bind to a surface Zn via the adsorbate oxygen atom and, if a surface oxygen atom is in close proximity, the molecule is further stabilized by formation of a hydrogen bond between the hydrogen of the hydroxyl group and the surface oxygen. Two primary adsorption configurations were identified and have different binding strengths that could be distinguished experimentally by the magnitude of their OH stretching frequency. Our findings show that ethanol adsorbed on the oxygen deficient ZnO( ) surface has a reduced binding strength. This is due to either the lack of a hydrogen bond (due to a deficiency in surface oxygen) or to surface reconstruction that occurs on the defect surface that weakens the hydrogen bond interaction. This reduced binding on the oxygen deficient surface is in contrast to the defect enhanced gas-sensor interaction for other gases. Despite this difference, ethanol still acts as a reducing gas, donating electrons to the surface and decreasing the band gap. We show that multiple adsorbed ethanol molecules prefer to be orientated parallel to each other to facilitate the hydrogen bonding to the defect-free surface for enhanced interaction.</description><identifier>ISSN: 0953-8984</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/0953-8984/24/30/305001</identifier><identifier>PMID: 22713741</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Binding ; Composition; defects and impurities ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Defects ; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures ; Ethanol ; Ethyl alcohol ; Exact sciences and technology ; General equipment and techniques ; Hydrogen bonds ; Impurity and defect levels; energy states of adsorbed species ; Instruments, apparatus, components and techniques common to several branches of physics and astronomy ; Nanowires ; Physics ; Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing ; Solid surfaces and solid-solid interfaces ; Surface and interface electron states ; Surface chemistry ; Surface defects ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><ispartof>Journal of physics. Condensed matter, 2012-08, Vol.24 (30), p.305001-305001</ispartof><rights>2012 IOP Publishing Ltd</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c417t-3041154b2fb837a60ef374a187f063af40dc978cff7cfe0657dcb25a2792a89f3</citedby><cites>FETCH-LOGICAL-c417t-3041154b2fb837a60ef374a187f063af40dc978cff7cfe0657dcb25a2792a89f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://iopscience.iop.org/article/10.1088/0953-8984/24/30/305001/pdf$$EPDF$$P50$$Giop$$H</linktopdf><link.rule.ids>314,776,780,27901,27902,53821,53868</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=26192137$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22713741$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Spencer, Michelle J S</creatorcontrib><creatorcontrib>Wong, Kester W J</creatorcontrib><creatorcontrib>Yarovsky, Irene</creatorcontrib><title>Surface defects on ZnO nanowires: implications for design of sensors</title><title>Journal of physics. Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>Surface defects are commonly believed to be fundamentally important to gas-sensor performance. We examine the effect of gas coverage and ethanol orientation on its adsorption on the stoichiometric and oxygen deficient ( ) nanowire surface. Our density functional theory calculations show that ethanol adsorbs in multiple stable configurations at coverages between 1 4 and 1 ML, highlighting the ability of ZnO to detect ethanol. Ethanol prefers to bind to a surface Zn via the adsorbate oxygen atom and, if a surface oxygen atom is in close proximity, the molecule is further stabilized by formation of a hydrogen bond between the hydrogen of the hydroxyl group and the surface oxygen. Two primary adsorption configurations were identified and have different binding strengths that could be distinguished experimentally by the magnitude of their OH stretching frequency. Our findings show that ethanol adsorbed on the oxygen deficient ZnO( ) surface has a reduced binding strength. This is due to either the lack of a hydrogen bond (due to a deficiency in surface oxygen) or to surface reconstruction that occurs on the defect surface that weakens the hydrogen bond interaction. This reduced binding on the oxygen deficient surface is in contrast to the defect enhanced gas-sensor interaction for other gases. Despite this difference, ethanol still acts as a reducing gas, donating electrons to the surface and decreasing the band gap. We show that multiple adsorbed ethanol molecules prefer to be orientated parallel to each other to facilitate the hydrogen bonding to the defect-free surface for enhanced interaction.</description><subject>Binding</subject><subject>Composition; defects and impurities</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Defects</subject><subject>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</subject><subject>Ethanol</subject><subject>Ethyl alcohol</subject><subject>Exact sciences and technology</subject><subject>General equipment and techniques</subject><subject>Hydrogen bonds</subject><subject>Impurity and defect levels; energy states of adsorbed species</subject><subject>Instruments, apparatus, components and techniques common to several branches of physics and astronomy</subject><subject>Nanowires</subject><subject>Physics</subject><subject>Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>Surface and interface electron states</subject><subject>Surface chemistry</subject><subject>Surface defects</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqF0E1rGzEQgGFREmo3zV8IewnksvXoY1dSbsFN2kIghyRQchGyLAWFteRovJT--8rYcY8GgS7PaMRLyAWFbxSUmoHueKu0EjMmZhzq6QDoJzKlvKdtL9TvEzI9oAn5gvgGAEJx8ZlMGJOUS0Gn5PvjWIJ1vln64N0Gm5yal_TQJJvyn1g8XjdxtR6is5uYEzYhl0oxvqYmhwZ9wlzwKzkNdkB_vr_PyPPd7dP8Z3v_8OPX_Oa-dYLKTctBUNqJBQsLxaXtwYf6CUuVDNBzGwQsnZbKhSBd8NB3cukWrLNMamaVDvyMXO3eXZf8PnrcmFVE54fBJp9HNLRnmnddJ-A4BSaEVErrSvsddSUjFh_MusSVLX8rMtvYZtvRbDsaJgwHs4tdBy_2O8bFyi8PYx91K7jcA4vODqHY5CL-dz3VrMrq2M7FvDZveSypVjy2_R-hgpSk</recordid><startdate>20120801</startdate><enddate>20120801</enddate><creator>Spencer, Michelle J S</creator><creator>Wong, Kester W J</creator><creator>Yarovsky, Irene</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20120801</creationdate><title>Surface defects on ZnO nanowires: implications for design of sensors</title><author>Spencer, Michelle J S ; Wong, Kester W J ; Yarovsky, Irene</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c417t-3041154b2fb837a60ef374a187f063af40dc978cff7cfe0657dcb25a2792a89f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Binding</topic><topic>Composition; defects and impurities</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Defects</topic><topic>Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures</topic><topic>Ethanol</topic><topic>Ethyl alcohol</topic><topic>Exact sciences and technology</topic><topic>General equipment and techniques</topic><topic>Hydrogen bonds</topic><topic>Impurity and defect levels; energy states of adsorbed species</topic><topic>Instruments, apparatus, components and techniques common to several branches of physics and astronomy</topic><topic>Nanowires</topic><topic>Physics</topic><topic>Sensors (chemical, optical, electrical, movement, gas, etc.); remote sensing</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>Surface and interface electron states</topic><topic>Surface chemistry</topic><topic>Surface defects</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Spencer, Michelle J S</creatorcontrib><creatorcontrib>Wong, Kester W J</creatorcontrib><creatorcontrib>Yarovsky, Irene</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Spencer, Michelle J S</au><au>Wong, Kester W J</au><au>Yarovsky, Irene</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Surface defects on ZnO nanowires: implications for design of sensors</atitle><jtitle>Journal of physics. Condensed matter</jtitle><stitle>JPhysCM</stitle><addtitle>J. Phys.: Condens. Matter</addtitle><date>2012-08-01</date><risdate>2012</risdate><volume>24</volume><issue>30</issue><spage>305001</spage><epage>305001</epage><pages>305001-305001</pages><issn>0953-8984</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><abstract>Surface defects are commonly believed to be fundamentally important to gas-sensor performance. We examine the effect of gas coverage and ethanol orientation on its adsorption on the stoichiometric and oxygen deficient ( ) nanowire surface. Our density functional theory calculations show that ethanol adsorbs in multiple stable configurations at coverages between 1 4 and 1 ML, highlighting the ability of ZnO to detect ethanol. Ethanol prefers to bind to a surface Zn via the adsorbate oxygen atom and, if a surface oxygen atom is in close proximity, the molecule is further stabilized by formation of a hydrogen bond between the hydrogen of the hydroxyl group and the surface oxygen. Two primary adsorption configurations were identified and have different binding strengths that could be distinguished experimentally by the magnitude of their OH stretching frequency. Our findings show that ethanol adsorbed on the oxygen deficient ZnO( ) surface has a reduced binding strength. This is due to either the lack of a hydrogen bond (due to a deficiency in surface oxygen) or to surface reconstruction that occurs on the defect surface that weakens the hydrogen bond interaction. This reduced binding on the oxygen deficient surface is in contrast to the defect enhanced gas-sensor interaction for other gases. Despite this difference, ethanol still acts as a reducing gas, donating electrons to the surface and decreasing the band gap. We show that multiple adsorbed ethanol molecules prefer to be orientated parallel to each other to facilitate the hydrogen bonding to the defect-free surface for enhanced interaction.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><pmid>22713741</pmid><doi>10.1088/0953-8984/24/30/305001</doi><tpages>12</tpages></addata></record> |
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subjects | Binding Composition defects and impurities Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Defects Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Ethanol Ethyl alcohol Exact sciences and technology General equipment and techniques Hydrogen bonds Impurity and defect levels energy states of adsorbed species Instruments, apparatus, components and techniques common to several branches of physics and astronomy Nanowires Physics Sensors (chemical, optical, electrical, movement, gas, etc.) remote sensing Solid surfaces and solid-solid interfaces Surface and interface electron states Surface chemistry Surface defects Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
title | Surface defects on ZnO nanowires: implications for design of sensors |
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