Electronic and Magnetic Properties of Pristine and Hydrogenated Borophene Nanoribbons

Abstract: The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the recent discovery of borophene draw immediate attention to the underexplored borophene nanoribbons (BNRs). We herein report a density functional theory (DFT) study of the geometric, electronic and magnetic properties of BNRs as a function of orientation (denoted as BxNRs and ByNRs with the orientation along x- and y-axis, respectively), ribbon width (Nx, Ny = 4 to 15), and hydrogenation effects. We found that the anisotropic quasi-planar geometric structure of BNRand its edge states profoundly govern the electronic and magnetic properties. Pristine ByNRs adopt a magnetic ground state, anti-ferromagnetic (AFM) or ferromagnetic (FM) depending on the ribbon width, while pristine BxNRs are non-magnetic (NM). Upon hydrogenation, all BNRs become NM. Interestingly, both pristine and hydrogenated ByNRs undergo a metal-semiconductor-metal transition at Ny = 7, while BxNRs remain metallic.