Effect of Si and Ge doping on electronic structure of InP nanowire

We present a study on the effect of Si and Ge doping on the electronic and atomic structure of Indium Phosphide nanowires using first principles calculations. Hydrogen passivated InP nanowires in zinc blende structure with 1.5 nanometers diameter [111] growth direction are considered. The results show that the substitutional Si and Ge dopings narrow the band gap of InP nanowires, and these nanowires are direct band gap semiconductors. The Si doping shifts the VBM and CBM to the lower energy levels, and this energy decrease is less in the Ge doped nanowire. PDOS analyses show that VBM and CBM occur mainly from the p orbitals of the In and P atoms. Electronic states at the Fermi level for doped nanowires are compatible with the donor levels that appear in the band structure.