Electronic and Geometry Properties of CuInS2 Semiconductor Nanowire

We present a first-principles investigation of the atomic and electronic structures of CuInS2 nanowires. We consider nanowires in the [1-10]growthdirection, with diameter ranging from 10 Å. We find thatunsaturated nanowires are semiconducting in the region of the band gap. For the unsaturated wires there is aconsiderable contraction of theCu-In and In-S bonds lengths at the edge of the wires of 3%. We also calculate the band structure and pdos of nanowirs and bulk state of CuInS2.our result show that energy gap increaes 0.5eV for naowire.

Keywords:

electronic properties , Nanowire , CuInS2 , band structure