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 (\(\mathrm {M}=\mathrm {Li}\), 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 \(1\upmu _{\mathrm{B}}\). The magnetic moment mainly originates from nonbonding O\(_{\mathrm{p}}\) 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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SYW and MDD acknowledge the Centre for Development of Advance Computing (CDAC), Pune and Bangalore and the Bioinformatics Resources and Applications Facility (BRAF) for providing supercomputing facilities. The authors gratefully acknowledge financial assistance by the BCUD, S.P. Pune University, Pune.
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Wakhare, S.Y., Deshpande, M.D. The electronic and optical properties of monovalent atom-doped ZnO monolayers: the density functional theory. Bull Mater Sci 42, 206 (2019). https://doi.org/10.1007/s12034-019-1901-6
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DOI: https://doi.org/10.1007/s12034-019-1901-6