Engineering the Electronic and Magnetic Properties of Sc2CF2 MXene Material through Vacancy Doping and Lattice Straining

Lei Ao; Anh Pham; Xiao Tao Zu; Sean Li

doi:10.4028/www.scientific.net/MSF.900.61

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HomeMaterials Science ForumMaterials Science Forum Vol. 900Engineering the Electronic and Magnetic Properties...

Engineering the Electronic and Magnetic Properties of Sc₂CF₂ MXene Material through Vacancy Doping and Lattice Straining

Abstract:

MXenes is a new group of two-dimensional materials via etching of the ‘A’ element from MAX phases. Depending on the functional group, MXenes can be semiconductors or metals. In this paper, first-principles calculations have been performed to investigate the effects of single vacancy defects on a semiconducting MXene, Sc₂CF₂ monolayer. The theoretical results show that V-Sc can induce magnetism in the host monolayer, while V-C and V-F result in n-type conductivity. For V-Sc doped Sc₂CF₂, tensile strains enhance the total magnetic moment which remains constant with applied compressive strains. As a result, by manipulating the fabrication parameters, the magnetic and conductive properties of Sc₂CF₂ can be tuned without the need of chemical doping.

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Materials Science Forum (Volume 900)

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61-64

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https://doi.org/10.4028/www.scientific.net/MSF.900.61

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Online since:

July 2017

Authors:

Lei Ao, Anh Pham, Xiao Tao Zu*, Sean Li

Keywords:

First-Principles, Magnetism, MXene, Strain, Vacancy

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