Electronic properties and mechanical strength of ?-phosphorene nano-ribbons

Abstract

We have performed first principles calculations to find out the effect of mechanical strain on the electronic properties of zig-zag edged nano ribbons of ?-phosphorene. It is found that electronic band-gap get opened-up to 2.61 eV by passivation of the edges of ribbons. Similarly, the mechanical strength is found to be increase from 1.75GPa to 2.65GPa on going from unpassivated nano ribbons to passivated ones along with the 2% increase in ultimate tensile strain. The band-gap value of passivated ribbon gets decreased to 0.43 eV on applying strain up to which the ribbon does not break. These tunable properties of ?-phospherene with passivation with H-Atom and applying mechanical strain offer its use in tunable nano electronics.