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Published in

IOP Publishing, New Journal of Physics, 2(23), p. 023007, 2021

DOI: 10.1088/1367-2630/abdb6e

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Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones

Journal article published in 2021 by Xin Chen ORCID, Linyang Li ORCID, Francois M. Peeters ORCID, Biplab Sanyal ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Abstract Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Γ points respectively, possessing high Fermi velocities of 3.1 × 105 m s−1 (ODB-h) and 2.9–3.4 × 105 m s−1 (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices.