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Metal-semiconductor transition of two-dimensional Mg2C monolayer induced by biaxial tensile strain

Abstract

Designing new two-dimensional (2D) materials with novel band topologies has continuously attracted intense interest for fundamental science and potential applications. Here we report a unique 2D Mg2C monolayer featuring quasi-planar hexa-coordinate magnesium and hexa-coordinate carbon, which can be tuned from metal to semiconductor. The system has been studied with density functional theory, including electronic structure calculation and molecular dynamics simulation. In freestanding state, the Mg2C monolayer exhibits as a weak metal; however, by increasing biaxial tensile strains, it can gradually be modulated to a gapless semimetal, and then to a semiconductor. The Mg2C monolayer has excellent dynamic and thermal stabilities and is also the global minimum of 2D Mg2C system, implying its experimentally synthetic feasibility. With unique band structures the material may find applications in optoelectronics and electromechanics.

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Publication details

The article was received on 09 Sep 2017, accepted on 12 Nov 2017 and first published on 13 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06150A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Metal-semiconductor transition of two-dimensional Mg2C monolayer induced by biaxial tensile strain

    L. Meng, S. Ni, M. Zhou, Y. Zhang, Z. Li and W. Wu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06150A

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