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Magnetic two-dimensional C 3 N 2 carbonitrides: semiconductors, metals and half-metals.
Physical Chemistry Chemical Physics : PCCP 2017 October 12
Using density-functional theory (DFT) calculations we probe the spin polarization of functionalized two-dimensional (2D) phthalo-carbonitrides (pc-C3 N2 ), 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 anti-ferromagnetic (AFM) semiconductors within the DFT+U approach. Cu- and Cr-laden systems are AFM semiconductors, while FM and AFM spin structures of pc-C3 N2 sheets decorated with Mn atoms are almost degenerate in terms of energy. The DFT (DFT+U) results find the FM configuration of Mn-functionalized pc-C3 N2 to be half-metallic (semi-metallic). Based on the above, metal-functionalized pc-C3 N2 could offer new functional components in 2D-based electronic and spintronic devices.
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