The Edge Stresses and Phase Transitions for Magnetic BN Zigzag Nanoribbons

Abstract

Abstract The edge states are of particular importance to understand fundamental properties of finite two-dimensional (2D) crystals. Based on first-principles calculations, we investigated on the bare zigzag boron nitride nanoribbons (zzBNNRs) with different spin-polarized states well localized at and extended along their edges. Our calculations examined the edge stress, which is sensitively dependent on the magnetic edge states, for either B-terminated edge or N-terminated edge. Moreover, we revealed that different magnetic configurations lead to a rich spectrum of electronic behaviors at edges. Using an uniaxial tensile strain, we proposed the magnetic phase transitions and thereby obtained the metallic to half-metallic (or reverse) phase transitions at edges. It suggests zzBNNR as a promising candidate for potential applications of non-metal spintronic devices.