Journal
CHINESE PHYSICS B
Volume 28, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1674-1056/28/4/046803
Keywords
borophene hydride nanoribbons; band engineering; first-principles calculations; strain
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Funding
- National Natural Science Foundation of China [61888102, 61390501, 51872284]
- CAS Pioneer Hundred Talents Program
- Strategic Priority Research Program of Chinese Academy of Sciences [XDB30000000, XDB28000000]
- Beijing Nova Program, China [Z181100006218023]
- University of Chinese Academy of Sciences
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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-angstrom 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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