First principles investigation on the stability, magnetic and electronic properties of the fully and partially hydrogenated BN nanoribbons in different conformers

Abstract

Based on first-principles computations, the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated boron nitride nanoribbons (BNNRs) were investigated. Our results from the theoretical computation revealed that the boat and stirrup configurations were the most stable ones among the boat, chair and stirrup configurations for zigzag and armchair fully hydrogenated BNNRs, respectively. The fully hydrogenated 10-zBNNRs exhibited energetically degenerated ferromagnetic (FM) and ferrimagnetic (MFM) states for the boat and chair configurations. In the FM state, they showed metallic behavior, whereas in the MFM state, only the energy levels in the spin-down channel cross the Fermi-level, indicating the corresponding half-metallic feature. Moreover, intrinsic MFM half-metallic behavior can be observed in stirrup fully hydrogenated 10-zBNNRs. However, all of the fully hydrogenated 15-aBNNRs were nonmagnetic wide-band-gap semiconductors. By hydrogenating the zigzag BNNRs (zBNNRs) from the edge(s) step by step in a boat manner, we provide an effective approach to enrich the electronic and magnetic properties of zBNNRs and the transition of NM wide-gap semiconductor → NM narrow-gap semiconductor → energetically degenerated FM/MFM(AFM) metal/half-metal → FM metal → MFM half-metal can be achieved by controlling the hydrogenation patterns and ratios. These appealing features, especially the diverse electronic and magnetic transitions, in the unitary BNNR-based nanostructures may provide tremendous potential applications for integrated multi-functional and spintronic nanodevices.