The linear and non-linear optical properties of different geometrical structures of gallium phosphide (GaP) nanowires have been studied by employing ab initio method. We have calculated the optical response of four different GaP nanowires, viz., two atom linear wire, two atom zigzag wire, four atom square wire and six atom hexagonal wire. We have investigated imaginary part of the zz component of the linear dielectric tensor and second order susceptibility for different structures along with bulk material. We revealed that strongest absorption occurs for four atom square nanowire configuration.
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.
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