Structural and spin-dependent electronic properties of triangular/zigzag boron nitride nanowires

Abstract

By Employing first-principles investigations within the density functional theory, we have investigated the structural stability and spin-dependent electronic properties of boron nitride nanowires (BNNWs) in triangular and zigzag geometry. Analysis of binding energy reveals that both types of NWs are thermodynamically stable. Furthermore, zigzag NW is energetically more favorable than the triangular one by 0.23 eV. Both the examined structures exhibited semi-metallic character for spin compensated calculations. However, upon consideration of spin polarization, the opening of a bandgap has been witnessed for both the triangular and zigzag NWs. Remarkably, the triangular and zigzag NWs prefer a magnetic ground state robust to the thermal excitation energy of 26 meV. Interestingly, the spin-assisted band gap is significantly lower for the spin-up electronic states than that of spin-down electrons. It indicates that the charge transport through NWs would differ for spin-up and spin-down electrons. Present findings constitute the possibility of application in the emerging spin-based nano-electronic devices.