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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Veröffentlicht in:Journal of physics. Condensed matter 2012-08, Vol.24 (30), p.305001-305001
Hauptverfasser: Spencer, Michelle J S, Wong, Kester W J, Yarovsky, Irene
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container_title Journal of physics. Condensed matter
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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.
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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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