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Issue 16, 2011
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Electronic and magnetic properties of substituted BN sheets: A density functional theory study

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Abstract

Using density functional calculations, we investigate the geometries, electronic structures and magnetic properties of hexagonal BN sheets with 3d transition metal (TM) and nonmetal atoms embedded in three types of vacancies: VB, VN, and VB+N. We show that some embedded configurations, except TM atoms in VN vacancy, are stable in BN sheets and yield interesting phenomena. For instance, the band gaps and magnetic moments of BN sheets can be tuned depending on the embedded dopant species and vacancy type. In particular, embedment such as Cr in VB+N, Co in VB, and Ni in VB leads to half-metallic BN sheets interesting for spin filter applications. From the investigation of Mn-chain (CMn) embedments, a regular 1D structure can be formed in BN sheets as an electron waveguide, a metal nanometre wire with a single atom thickness.

Graphical abstract: Electronic and magnetic properties of substituted BN sheets: A density functional theory study

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Publication details

The article was received on 01 Oct 2010, accepted on 21 Feb 2011, published on 21 Mar 2011 and first published online on 21 Mar 2011


Article type: Paper
DOI: 10.1039/C0CP02001J
Citation: Phys. Chem. Chem. Phys., 2011,13, 7378-7383
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    Electronic and magnetic properties of substituted BN sheets: A density functional theory study

    Y. G. Zhou, P. Yang, Z. G. Wang, X. T. Zu, H. Y. Xiao, X. Sun, M. A. Khaleel and F. Gao, Phys. Chem. Chem. Phys., 2011, 13, 7378
    DOI: 10.1039/C0CP02001J

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