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Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet
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2014 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 91, 38-42 p.Article in journal (Refereed) Published
Abstract [en]

Strain-induced tunability of several properties of ZnO monolayer nanosheet has been systematically studied using density functional theory. The band gap of the sheet varies almost linearly with uniaxial strain, while it shows a parabola-like behavior under homogeneous biaxial strain. Tensile strain reduces ionicity of Zn-O bonds, while compressive strain increases it. This provides ample implications for the photocatalytic dissociation of water molecules and the scission of polar molecules on ZnO nanosheet. The dynamical stability of the sheet assessed by the calculation of its vibrational frequencies has shown the sheet to be unstable for 10% and 7.5% compressive biaxial homogeneous strain.

Place, publisher, year, edition, pages
2014. Vol. 91, 38-42 p.
Keyword [en]
Strain, ZnO, Monolayer, Nanosheet, Band structure
National Category
Other Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-149186DOI: 10.1016/j.commatsci.2014.04.038ISI: 000339129100007Scopus ID: 2-s2.0-84900855217OAI: oai:DiVA.org:kth-149186DiVA: diva2:738573
Funder
FormasWenner-Gren Foundations
Note

QC 20140818

Available from: 2014-08-18 Created: 2014-08-18 Last updated: 2017-12-05Bibliographically approved

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Ahuja, Rajeev
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