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Issue 20, 2018
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Half-metallicity in a honeycomb–kagome-lattice Mg3C2 monolayer with carrier doping

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Abstract

To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are highly desired. Herein, we proposed a stable 2D material, i.e., the Mg3C2 monolayer, with a honeycomb–kagome lattice based on the particle-swarm optimization algorithm and first-principles calculations. This monolayer is an anti-ferromagnetic (AFM) semiconductor in its ground state. We have also demonstrated that a transition from an AFM semiconductor to a ferromagnetic half-metal in this 2D material can be induced by carrier (electron or hole) doping. The half-metallicity arises from the 2pz orbitals of the carbon (C) atoms for the electron-doped system and from the C 2px and 2py orbitals in the case of hole doping. Our findings highlight a new promising material with controllable magnetic and electronic properties towards 2D spintronic applications.

Graphical abstract: Half-metallicity in a honeycomb–kagome-lattice Mg3C2 monolayer with carrier doping

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Article information


Submitted
16 Mar 2018
Accepted
25 Apr 2018
First published
25 Apr 2018

Phys. Chem. Chem. Phys., 2018,20, 14166-14173
Article type
Paper

Half-metallicity in a honeycomb–kagome-lattice Mg3C2 monolayer with carrier doping

H. Pan, Y. Han, J. Li, H. Zhang, Y. Du and N. Tang, Phys. Chem. Chem. Phys., 2018, 20, 14166
DOI: 10.1039/C8CP01727A

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