Theoretical Investigation of the Electronic Properties in BN Nanowires

Abstract

Theoretical investigation of BN nanowires have been performed by density functional theory (DFT). The energy gap and electronic properties of BN nanowires (BNNWs) in the direction of growth [001] and [111] have been calculated. The calculations show that both nanowires exhibit a wide band gap at center of Brillouin zone, and the calculated band gaps are 1.90eV and 2.40eV, respectively. Noticeably, in the absence of any bias voltage, the transmission spectrum exhibit a region of zero transmission and a step-like behavior.