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Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals

Abstract

Using density-functional theory calculations we probe the spin polarization of functionalized two-dimensional (2D) phthalo-carbonitrides (pc-C3N2), i.e., 2D polymers of tetra-cyanoethylene. The attachment of various metal atoms at the cores of these covalent organic frameworks gives rise to diverse electronic and magnetic configurations. In particular, Fe- and Co-functionalized systems are ferromagnetic (FM) metals, or antiferromagnetic (AFM) semiconductors within the DFT+U approach. Cu- and Cr-laden are AFM semiconductors, while FM and AFM spin structures of pc-C3N2 sheets decorated with Mn atoms are almost degenerate in terms of energy. DFT (DFT+U) results find the FM configuration of Mn-functionalized pc-C3N2 to be half-metallic (semi-metallic). Based on the above, metal-functionalized pc-C3N2 could offer new functional components in 2D-based electronic and spintronic devices.

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Publication details

The article was received on 21 Jul 2017, accepted on 12 Sep 2017 and first published on 12 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP04934J
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals

    D. Mpoutas and L. Tsetseris, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04934J

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