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Issue 23, 2013
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Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms

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Abstract

The electronic and magnetic properties of graphitic carbon nitride (g-C4N3) in both its bulk and confined form are investigated by using density functional theory. Our calculations show that the 2pz orbital of the carbon atoms connecting the sym-triazine structure units plays a decisive role in the half-metallic character of these materials. In the bulk two-dimensional (2D) case, the 2pz orbital of the connecting carbon atom couples weakly with the frontier molecular orbitals of the sym-triazine ring due to symmetry mismatch and a large energy separation. As a consequence a narrow energy band is formed near the Fermi level. This spin splits in virtue of the Stoner criterion and thereby gives rise to spin polarization in the (1 × 1) primitive cell. Such a magnetic state is not destroyed by a (2 × 2) reconstruction, which further enhances the half-metallic character of the 2D g-C4N3 sheet. When the dimension is reduced, size and edge effects become dominant. Both zigzag and armchair one-dimensional g-C4N3 nanoribbons with H-terminated edges preserve the half-metallicity, at least down to a critical ribbon width. Furthermore, the electronic and magnetic properties of these g-C4N3 nanoribbons can be tuned by controlling the π-type coupling between the passivating functional groups and the 2pz orbital of the connecting carbon atoms at the ribbon edges, demonstrating that g-C4N3 may be an interesting material platform for applications in future spintronic devices.

Graphical abstract: Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms

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Publication details

The article was received on 27 Feb 2013, accepted on 11 Apr 2013 and first published on 11 Apr 2013


Article type: Paper
DOI: 10.1039/C3TC30371C
Citation: J. Mater. Chem. C, 2013,1, 3655-3660
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    Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms

    Y. Li, S. Sanvito and S. Hou, J. Mater. Chem. C, 2013, 1, 3655
    DOI: 10.1039/C3TC30371C

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