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Tunable electronic structure and magnetic moment of the C2N nanoribbons with different edge functionalization atoms

Abstract

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of the C2N nanoribbons (C2NNRs). The electronic structure can be modified by different methods using saturated or co-saturated H, O and F on the edges, which can provide a new path at nanoscale for 2D spintronics materials. It was found that the pristine armchair C2NNR(A-C2NNR) is a nonmagnetic semiconductor with a direct band gap, while the pristine zigzag C2NNRs(Z-C2NNRs) show either magnetic semiconductor with an indirect band gap or magnetic metallic behavior depending on its ribbon widths. The A-C2NNRs with one type of atoms (H, O or F) saturated on the edges are nonmagnetic, while the H and O (F and O) co-saturated A-C2NNRs show magnetic ground states. The H and O (F and O) co-saturated Z-C2NNRs share larger magnetic moment than H, O and F saturated on the edges. Furthermore, the O saturated Z-C2NNR is a spin “gapless” semiconductor. There is no need to spin flip in the process of electronic transition near Fermi level. Therefore, C2NNRs might have potential applications in photoelectronic and spinelectronic devices.

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Publication details

The article was received on 02 Mar 2017, accepted on 15 May 2017 and first published on 15 May 2017


Article type: Paper
DOI: 10.1039/C7CP01359K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Tunable electronic structure and magnetic moment of the C2N nanoribbons with different edge functionalization atoms

    Y. Wang, N. Song, M. Jia, D. Yang, Y. Ye, C. Panashe and J. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01359K

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