Stability and electronic properties of ZnSe nanowires: An ab initio approach

Abstract

The presented work revolves around exploration of the structural dependence of electronic properties of zinc selenide nanowire. For this purpose the shapes under consideration are 2 atom linear wire, 2 atom zigzag wire, 4 atom square wire and 6 atom hexagonal wire for zinc selenide. ABINIT code has been used for the study. The band structure, geometrical optimization and stability of proposed structures have been studied. A 4 atom square nanowire structure has come out to be comparatively more stable than other proposed structures while the findings of the study for band structure reveals that zinc selenide nanowires may have conducting, semi conducting or insulating nature which depends on the proposed geometry of the nanowire.