First-principles study of structural and electronic properties of gallium based nanowires

• Stability analysis of five geometries of GaX (X = N, P, As and Sb) nanowires studied.
• Square shaped geometry of GaX nanowires is most stable.
• Linear shaped GaN and zigzag shaped GaAs nanowires are semiconducting.
• Bulk moduli of all the linear and zigzag shaped nanowires are lower than their bulk counterpart.
• Lower bulk moduli defend the softening of material.

Structural stability and electronic properties of GaX (X = N, P, As and Sb) nanowires have been investigated using first-principles based density function theory approach. Out of linear, zigzag, square and hexagon shaped configuration, the square shaped geometry is energetically most stable. The computation of lattice parameters, bulk modulus and pressure derivatives for these Ga based nanowires observes the highest bulk modulus for hexagonal shaped GaN nanowire amongst all, suggest the mechanical strength of this geometry. Electronic band structures analysis shows the semiconducting as well as metallic behavior of these nanowires.

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