State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049, China.
Department of Materials Science and Engineering, Monash University, Wellington Road, Victoria, 3800, Australia.
Sci Rep. 2017 Aug 10;7(1):7855. doi: 10.1038/s41598-017-08364-5.
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.
边缘态对于理解有限二维（2D）晶体的基本性质非常重要。基于第一性原理计算，我们研究了不同自旋极化态的裸露锯齿型氮化硼纳米带（zzBNNR），这些纳米带的边缘态局限在边缘处，并沿边缘扩展。我们的计算研究了边缘应力，它对磁性边缘态非常敏感，无论是 B 端终止的边缘还是 N 端终止的边缘。此外，我们揭示了不同的磁性构型导致了丰富的边缘电子行为谱。通过施加单轴拉伸应变，我们提出了磁性相变，从而在边缘处获得了金属到半金属（或相反）的相变。这表明 zzBNNR 是一种有前途的候选材料，可用于非金属自旋电子器件的潜在应用。
