Effects of Edge Termination on the Electronic Properties of Zigzag Boron Nitride Nanoribbons

Two-dimensional hexagonal boron nitride has attracted the eyes of many scientists due to its very high thermal and electrical stability. This paper reports the effects of edge termination by non-metallic (NM) atoms (H, P, F, and O) on the electronic properties of zigzag boron nitride nanoribbon (ZBNNR). First principles calculations were performed using local density approximation (LDA) to calculate the electronic properties of ZBNNR. Several possible configurations have been considered such as ZBNNR with symmetric edge termination, asymmetric edge termination, and half bare edge. It was found that ZBNNR with O termination exhibits metallic property regardless of termination cases. ZBNNR with P termination exhibits semi-metallic massless dirac fermion behavior which is also independent of the termination cases. However, ZBNNR with H and F terminations exhibit metallic or semiconducting properties depending on the termination cases. These findings are very much important to understand the modulated electronic properties of ZBNNR as well as applications of these materials in nanoelectronic devices.