Electronic properties of gap nanowires of different shapes

The electronic properties of very thin gallium phosphide nanowires of different shapes were studied using density functional theory in local density approximation. We consider four different shapes of nanowires viz. linear wire, zigzag wire, square wire and hexagonal wire. The geometry optimization and the stability of all nanowires were investigated. We explore the minimum energy configuration for all the structures. The present study reveals that all of the wires are stable but four atom square wire have greater stability in comparison to other structures. The analysis of density of states and band structure of optimized nanowires predicts that semiconducting nanowires may be metallic or semiconducting. This behavior entirely depends upon the geometrical structure.