Design of half-metallic properties induced by 2p impurities in ZnO nanosheet

Journal Article · Mon Apr 15 00:00:00 EDT 2013 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2013.02.004· OSTI ID:22304568

Zheng, Fu-bao ^[1]; Zhang, Chang-wen ^[1]; Luan, Hang-xing; Li, Sheng-shi; Wang, Pei-ji ^[1]

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1. School of Physics and Technology, University of Jinan, Jinan, Shandong 250022 (China)

We perform first-principles study on the electronic and magnetic properties of X-doped (X=Be, B, C, N) graphene-like ZnO nanosheet (NS). When one oxygen is substituted by X atom in ZnONS, X-induced spin polarizations led to transition from the semiconducting to half-metallic properties, with magnetic moments of 2.0, 1.0, 2.0, and 1.0 μ{sub B} per Be, B, C, and N dopant, respectively. The local magnetic moments are found to equal to unpaired electrons in the 2p spin states of the doping X atoms. While two oxygen atoms are substituted by X in ZnONS, the formation energy analysis indicates that X ions have a clear clustering tendency. Depending on distance between two X dopants, the ferromagnetic, antiferromagnetic or nonmagnetic states are all found in X-doped ZnONSs. More interestingly, for C and N doped cases, the half-metallic properties are robust independent on the doping concentrations, while Be or B doped systems would result in half-metallic to magnetic state transition as the doping concentrations increase. - Graphical abstract: Structure of ZnO NS employed to define various configurations of X-doped, as well as spin-density distribution of one Be-doped system. Highlights: ► X-induced spin polarizations result in half-metallicity. ► The local moments equal to unpaired electrons in 2p spin states of X atom. ► The FM, AFM, and NM states are all found in X-doped ZnONSs. ► The half-metallicity in C and N doped cases are robust.

• OSTI ID: 22304568
• Journal Information: Journal of Solid State Chemistry, Vol. 200; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
• Country of Publication: United States
• Language: English

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37 INORGANIC
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PHYSICAL AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
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ATOMS
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ELECTRONS
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