Chlorine sensing properties of zigzag boron nitride nanoribbons

The density functional theory based first-principles calculations have been employed to explore the chlorine sensing properties of zigzag boron nitride nanoribbons (ZBNNR). The sensing was investigated by calculating electronic structures and current–voltage (I–V) behavior. Three different possibilities were considered for the chlorine adsorption on ZBNNR and the findings were compared with bare ribbons. It is revealed that presence of chlorine has a profound effect on the electronic and transport properties of ZBNNR. Bare ZBNNR are half-metallic in nature whereas chlorine adsorption turns them semiconducting irrespective of adsorption site. Further, the negative differential resistance has been observed in bare ribbons which disappear upon the chlorine adsorption. Enhanced sensing capability is predicted when chlorine is attached at the N edge or at both the edges of the ZBNNR.