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dc.contributor.authorKaewmaraya, Thanayutzh_CN
dc.contributor.authorDe Sarkar, Abirzh_CN
dc.contributor.authorSa, Baishengzh_CN
dc.contributor.authorSun, Z.zh_CN
dc.contributor.authorAhuja, Rajeevzh_CN
dc.contributor.author萨百晟zh_CN
dc.date.accessioned2015-07-22T03:01:33Z
dc.date.available2015-07-22T03:01:33Z
dc.date.issued2014 AUGzh_CN
dc.identifier.citationCOMPUTATIONAL MATERIALS SCIENCE, 2014,91:38-42zh_CN
dc.identifier.otherWOS:000339129100007zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/87327
dc.descriptionFORMAS (Sweden); SWECO (Sweden); Wenner-Gren Stiftelsernazh_CN
dc.description.abstractStrain-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. (C) 2014 Elsevier B.V. All rights reserved.zh_CN
dc.language.isoen_USzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.source.urihttp://dx.doi.org/10.1016/j.commatsci.2014.04.038zh_CN
dc.subjectAUGMENTED-WAVE METHODzh_CN
dc.subjectTHIN-FILMSzh_CN
dc.subjectSENSORzh_CN
dc.subjectGASzh_CN
dc.titleStrain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheetzh_CN
dc.typeArticlezh_CN


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