Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms
Citation:
Yang Li, Stefano Sanvito and Shimin Hou, Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms, Journal of Materials Chemistry C, 23, 2013, 3655 - 3660Download Item:
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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 ?-type coupling between the passivating functional groups and the 2p z 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.
Sponsor
Grant Number
Science Foundation Ireland (SFI)
G20267, G20348
Science Foundation Ireland (SFI)
07/IN/I945
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO
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Journal ArticleCollections:
Series/Report no:
Journal of Materials Chemistry C23
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Full text availableKeywords:
graphitic carbon nitrideSubject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1039/c3tc30371cLicences: