Graphene-like two-dimensional ionic boron with double dirac cones at ambient condition

Ma, Fengxian, Jiao, Yalong, Gao, Guoping, Gu, YuanTong, Bilic, Ante, Chen, Zhongfang, & Du, Aijun (2016) Graphene-like two-dimensional ionic boron with double dirac cones at ambient condition. Nano Letters, 16(5), pp. 3022-3028.

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Abstract

Recently, partially ionic boron (γ-B28) has been predicted and observed in pure boron, in bulk phase and controlled by pressure [ Nature 2009, 457, 863]. By using ab initio evolutionary structure search, we report the prediction of ionic boron at a reduced dimension and ambient pressure, namely, the two-dimensional (2D) ionic boron. This 2D boron structure consists of graphene-like plane and B2 atom pairs with the P6/mmm space group and six atoms in the unit cell and has lower energy than the previously reported α-sheet structure and its analogues. Its dynamical and thermal stability are confirmed by the phonon-spectrum and ab initio molecular dynamics simulation. In addition, this phase exhibits double Dirac cones with massless Dirac Fermions due to the significant charge transfer between the graphene-like plane and B2 pair that enhances the energetic stability of the P6/mmm boron. A Fermi velocity (vf) as high as 2.3 × 106 m/s, which is even higher than that of graphene (0.82 × 106 m/s), is predicted for the P6/mmm boron. The present work is the first report of the 2D ionic boron at atmospheric pressure. The unique electronic structure renders the 2D ionic boron a promising 2D material for applications in nanoelectronics.

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ID Code: 95300
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: 2D boron, Dirac cone, graphene analogous, density functional theory
DOI: 10.1021/acs.nanolett.5b05292
ISSN: 1530-6992
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2016 American Chemical Society
Deposited On: 03 May 2016 03:47
Last Modified: 04 May 2017 14:47

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