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Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet

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Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, Puerto Rico 00931, United States
School of Physics and Materials Science, Anhui University, Hefei 230601, China
§ College of Chemistry and Materials Science, Jiangsu Key Laboratory of Biofunctional Materials, Nanjing Normal University, Nanjing, Jingsu 210023, China
School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology, Garden Point Campus, Brisbane, Queensland 4001, Australia
Cite this: Nano Lett. 2016, 16, 10, 6124–6129
Publication Date (Web):August 31, 2016
Copyright © 2016 American Chemical Society

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    By introducing the commonly utilized Fe atoms into a two-dimensional (2D) honeycomb boron network, we theoretically designed a new Dirac material of FeB2 monolayer with a Fermi velocity in the same order of graphene. The electron transfer from Fe atoms to B networks not only effectively stabilizes the FeB2 networks but also leads to the strong interaction between the Fe and B atoms. The Dirac state in FeB2 system primarily arises from the Fe d orbitals and hybridized orbital from Fe-d and B-p states. The newly predicted FeB2 monolayer has excellent dynamic and thermal stabilities and is also the global minimum of 2D FeB2 system, implying its experimental feasibility. Our results are beneficial to further uncovering the mechanism of the Dirac cones and providing a feasible strategy for Dirac materials design.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.nanolett.6b02335.

    • Phonon dispersion spectrum of the FeB2 monolayer; isosurfaces of ELF and ELF maps for FeB2 monolayer plotted with the isovalue of 0.70 and 0.40 au; band structures of FeB2 monolayer calculated by HSE06 method and by PBE functional including SOC effect; band structures of FeB2 under different biaxial and uniaxial strains; geometry and band structure of FeB2 monolayer after 10 ps AIMD simulation at 300 K; two different geometries of the 2D FeB2 monolayer; geometries of the FeB2 bilayer and FeB2/MoS2 coupling systems with different stacking geometries; band structure and PDOS of the FeB2/MoS2 coupling system; Fermi velocities along Γ → K and M → K direction; projected wave function character of the VBM and CBM at K (1/3, 1/3, 0) point; interlayer distances and binding energies of the bilayer FeB2 sheets and FeB2/MoS2 coupling sheets. (PDF)

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