• The electronic and optical properties of monovalent atom-doped ZnO monolayers: the density functional theory

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    • Keywords

       

      ZnO monolayer; density functional study; optical properties.

    • Abstract

       

      The current study deals with the structural, electronic and optical properties of monovalent element-doped ZnO monolayers using density functional theory. Specifically, we have considered structural and optical properties of monovalent (M = Li, Na and K) atom-doped ZnO monolayers. Among these monovalent elements, the substitution of Li with Zn atom maintains the hexagonal planar geometry of the ZnO monolayer, but Na and K elements protrude out from the plane of the ZnO monolayer. The Li atom binds more strongly with the ZnO sheet compared with Na and K atoms. A Li-doped ZnO monolayer shows metallic behaviour whereas Na- and K-doped ZnO monolayers show half metallic magnetic behaviour. The magnetic moment is of the order of 1μB. The magnetic moment mainly originates from nonbonding O$_{\rm p}$ states. The substitution of an alkali metal element-doped ZnO monolayer leads to a red-shift in optical spectra. The dielectric constant of a monovalent element-doped ZnO sheet increases compared with that of a pristine ZnO sheet. This study provides the basis to develop opto-electronic devices using doped ZnO monolayers.

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  • Bulletin of Materials Science | News

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