Controlling Magnetism of F-Adsorbed BN Nanosheets by Applying Isotropic Strain
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Magnetic properties of the h-BN monolayer with nonmetal atoms adsorbed are studied by the first-principle methods. Different dopants (C, Cl, F, and O) and adsorption sites are considered. On one hand, magnetic behavior is observed in two-dimensional (2D) BN system with C, Cl, and O atoms and nonmagnetic state is shown in the F-adsorbed system. On the other hand, the F-adsorbed system shows a more stable formed structure among all the systems. Thus, we study the magnetic properties in F-adsorbed 2D-BN system under the applied tensile and compressive strain. Interestingly, as the strain increases, a maximum magnetic moment of 1.12 μ B is observed, which originates from the p-p hybridization among F, B, and N atoms. Our results suggest some potential applications of the F-adsorbed BN nanosheet.
Keywordsh-BN DFT calculations Nonmetal Tunable magnetism Strain
The work is supported by the Shanghai Committee of Science and Technology, China (Grant No. 15ZZ109). We also thank the National Supercomputer Center in Shenzhen.
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