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Issue 16, 2016
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Monolayer MXenes: promising half-metals and spin gapless semiconductors

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Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of graphene-like monolayer transition metal carbides and nitrides (also known as MXenes), we demonstrate using first-principles calculations that monolayers Ti2C and Ti2N exhibit nearly half-metallic ferromagnetism with the magnetic moments of 1.91 and 1.00μB per formula unit, respectively, while monolayer V2C is a metal with unstable antiferromagnetism, and monolayer V2N is a nonmagnetic metal. Interestingly, under a biaxial strain, there is a phase transition from a nearly half-metal to truly half-metal, spin gapless semiconductor, and metal for monolayer Ti2C. Monolayer Ti2N is still a nearly half-metal under a suitable biaxial strain. Large magnetic moments can be induced by the biaxial tensile and compressive strains for monolayer V2C and V2N, respectively. We also show that the structures of these four monolayer MXenes are stable according to the calculated formation energy and phonon spectrum. Our investigations suggest that, unlike monolayer graphene, monolayer MXenes Ti2C and Ti2N without vacancy, doping or external electric field exhibit intrinsic magnetism, especially the half-metallic ferromagnetism and spin gapless semiconductivity, which will stimulate further studies on possible spintronic applications for new two-dimensional materials of MXenes.

Graphical abstract: Monolayer MXenes: promising half-metals and spin gapless semiconductors

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Publication details

The article was received on 16 Feb 2016, accepted on 26 Mar 2016 and first published on 29 Mar 2016

Article type: Paper
DOI: 10.1039/C6NR01333C
Citation: Nanoscale, 2016,8, 8986-8994
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    Monolayer MXenes: promising half-metals and spin gapless semiconductors

    G. Gao, G. Ding, J. Li, K. Yao, M. Wu and M. Qian, Nanoscale, 2016, 8, 8986
    DOI: 10.1039/C6NR01333C

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