| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Band engineering of B2H2 nanoribbons |
| Bao Lei(雷宝)1,2, Yu-Yang Zhang(张余洋)1,2,3, Shi-Xuan Du(杜世萱)1,2,3 |
1 Institute of Physics, Chinese Academy of Sciences(CAS), Beijing 100190, China;
2 University of Chinese Academy of Sciences, Beijing 100190, China;
3 CAS Center for Excellence in Topological Quantum Computation, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract Freestanding honeycomb borophene is unstable due to the electron-deficiency of boron atoms. B2H2 monolayer, a typical borophene hydride, has been predicted to be structurally stable and attracts great attention. Here, we investigate the electronic structures of B2H2 nanoribbons. Based on first-principles calculations, we have found that all narrow armchair nanoribbons with and without mirror symmetry (ANR-s and ANR-as, respectively) are semiconducting. The energy gap has a relation with the width of the ribbon. When the ribbon is getting wider, the gap disappears. The zigzag ribbons without mirror symmetry (ZNR-as) have the same trend. But the zigzag ribbons with mirror symmetry (ZNR-s) are always metallic. We have also found that the metallic ANR-as and ZNR-s can be switched to semiconducting by applying a tensile strain along the nanoribbon. A gap of 1.10 eV is opened under 16% strain for the 11.0-Å ANR-as. Structural stability under such a large strain has also been confirmed. The flexible band tunability of B2H2 nanoribbon increases its possibility of potential applications in nanodevices.
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Received: 17 January 2019
Revised: 18 February 2019
Accepted manuscript online:
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PACS:
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68.35.Gy
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(Mechanical properties; surface strains)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Ps
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(Other inorganic compounds)
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68.60.Wm
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(Other nonelectronic physical properties)
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Corresponding Authors:
Shi-Xuan Du
E-mail: sxdu@iphy.ac.cn
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Cite this article:
Bao Lei(雷宝), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱) Band engineering of B2H2 nanoribbons 2019 Chin. Phys. B 28 046803
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