Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones
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) a...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2021-01-01
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| Series: | New Journal of Physics |
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| Online Access: | https://doi.org/10.1088/1367-2630/abdb6e |
| _version_ | 1797750303514165248 |
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| author | Xin Chen Linyang Li François M Peeters Biplab Sanyal |
| author_facet | Xin Chen Linyang Li François M Peeters Biplab Sanyal |
| author_sort | Xin Chen |
| collection | DOAJ |
| description | 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 × 10 ^5 m s ^−1 (ODB-h) and 2.9–3.4 × 10 ^5 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. |
| first_indexed | 2024-03-12T16:30:46Z |
| format | Article |
| id | doaj.art-a7246bed31b4460fb6b47f1ab5330705 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:30:46Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
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| series | New Journal of Physics |
| spelling | doaj.art-a7246bed31b4460fb6b47f1ab53307052023-08-08T15:30:09ZengIOP PublishingNew Journal of Physics1367-26302021-01-0123202300710.1088/1367-2630/abdb6eTwo-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac conesXin Chen0https://orcid.org/0000-0002-4120-1138Linyang Li1https://orcid.org/0000-0002-6406-7971François M Peeters2https://orcid.org/0000-0003-3507-8951Biplab Sanyal3https://orcid.org/0000-0002-3687-4223Department of Physics and Astronomy, Uppsala University , Box 516, 751 20 Uppsala, SwedenSchool of Science, Hebei University of Technology , Tianjin 300401, People’s Republic of China; Department of Physics, University of Antwerp , Groenenborgerlaan 171, B-2020 Antwerp, BelgiumDepartment of Physics, University of Antwerp , Groenenborgerlaan 171, B-2020 Antwerp, Belgium; Department of Physics and Astronomy, Key Laboratory of Quantum Information of Yunnan Province, Yunnan University , Kunming 650091, People’s Republic of ChinaDepartment of Physics and Astronomy, Uppsala University , Box 516, 751 20 Uppsala, SwedenDumbbell-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 × 10 ^5 m s ^−1 (ODB-h) and 2.9–3.4 × 10 ^5 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.https://doi.org/10.1088/1367-2630/abdb6e2D materialsdensity functional theorydumbbell siliceneDirac semimetaltopological insulatorfunctionalization |
| spellingShingle | Xin Chen Linyang Li François M Peeters Biplab Sanyal Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones New Journal of Physics 2D materials density functional theory dumbbell silicene Dirac semimetal topological insulator functionalization |
| title | Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
| title_full | Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
| title_fullStr | Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
| title_full_unstemmed | Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
| title_short | Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
| title_sort | two dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust dirac cones |
| topic | 2D materials density functional theory dumbbell silicene Dirac semimetal topological insulator functionalization |
| url | https://doi.org/10.1088/1367-2630/abdb6e |
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