DFT based investigations for the structural and electronic properties of coved zigzag BP nanoribbons

The peculiar properties of 2-D nano-materials have always inspired the research community for the further discovery of novel materials. Although III-V nitrides have been extensively explored for various remarkable phenomena, phosphides of the same group are yet to be explored. Taking a step in this direction, here we report the structural and electronic properties of zigzag BP nanoribbons (ZBPNR) with coved edge defects. The effect of sp² and sp³ edge passivation has also been compared to reveal interesting findings. The position of coved defect is considered in a number of different possibilities. It is observed that all the structures are energetically stable and maintain planar geometries. The H-passivated ribbons exhibit a semiconductor behavior with their band gap reciprocal to the ribbon width. However, for coved edge nanoribbons, a semiconductor as well as pure metallic nature has been predicted depending upon the site of the coved defect. Furthermore, the nature of the band gap is direct in H-passivated nanoribbons whereas for coved edges a direct to indirect alternation has been observed. The obtained wide range of electronic band gap (0.15 eV to 1.34 eV) indicates that ZBPNR could be useful for designing beyond silicon semiconductor devices.