Electronic and Magnetic Properties of Pristine and Hydrogenated Borophene Nanoribbons

TL;DR

This study uses density functional theory to explore how the geometric, electronic, and magnetic properties of borophene nanoribbons vary with orientation, width, and hydrogenation, revealing unique magnetic behaviors and electronic transitions.

Contribution

It provides the first detailed DFT analysis of borophene nanoribbons, highlighting the effects of orientation, width, and hydrogenation on their properties.

Findings

Pristine ByNRs are magnetic, BxNRs are non-magnetic.

Hydrogenation makes all BNRs non-magnetic.

Ny=7 is a critical width for electronic phase transitions.

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.