Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet
2014 (English)In: Computational materials science, ISSN 0927-0256, Vol. 91, 38-42 p.Article in journal (Refereed) Published
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.
Strain, ZnO, Monolayer, Nanosheet, Band structure
IdentifiersURN: urn:nbn:se:uu:diva-230065DOI: 10.1016/j.commatsci.2014.04.038ISI: 000339129100007OAI: oai:DiVA.org:uu-230065DiVA: diva2:743264