Band engineering of B2H2 nanoribbons

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.