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First-Principles Study of the Real Energetically Stable MoN2 Nanosheet and Its Tunable Electronic Structure

Abstract

Due to the extraordinary electronic and magnetic properties, transition-metal dinitrides (TMDNs) are the rising stars in two-dimensional (2D) layered materials. For the MoN2 nanosheet, the structural stabilities of MoS2-type geometries are still controversial and all the known nanostructures are energetically unfavorable relative to the Mo bulk and N2 molecules. In this work, we have computationally discovered a non-MoS2-type bilayer hexagonal structure (BHS) for the MoN2 nanosheet. It is found that such BHS-MoN2 is the lowest-energy structure of MoN2 nanosheet, which possesses robust dynamical, mechanical, thermal stabilities. Moreover, it is more favorable than the elementary substances, which confirms it is the real energetically stable structure. Different from the MoS2-type MoN2 nanosheets, this BHS-MoN2 one is an indirect-band-gap semiconductor, for which the tensile strains would effectively reduce the gap size and cause an indirect-to-quasi-direct band gap transition and a semiconductor-to-metal transition. Tunable ferromagnetism will be induced by hole doping in the BHS-MoN2 system, which is transformed to a robust half-metal against the strain. Our study demonstrates the non-MoS2-type structure will emerge in the TMDN systems, which possess robust structural stabilities and peculiar electronic properties for potential nano-electronics and device applications.

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Publication details

The article was received on 13 Dec 2017, accepted on 09 Jan 2018 and first published on 09 Jan 2018


Article type: Paper
DOI: 10.1039/C7TC05717B
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    First-Principles Study of the Real Energetically Stable MoN2 Nanosheet and Its Tunable Electronic Structure

    Y. Wang and Y. Ding, J. Mater. Chem. C, 2018, Accepted Manuscript , DOI: 10.1039/C7TC05717B

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