Electronic properties of GaP nanowires of different shapes

The electronic properties of very thin gallium phosphide nanowires of different shapes were studied by ab-initio method using the generalized gradient 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 wires have greater stability in comparison to other structures. The analysis of density of states and band structure of optimized nanowires predicts that nanowires made from bulk GaP can be either metallic, semi-metallic, semiconducting or insulating depending upon the geometrical shape of the wire.