Half-metallic behavior of iron-doped hydrogen saturated silicon (100) nanowire: A first-principle study.

In this paper, we report the systematic study of formation energy, electronic, and magnetic properties of Iron-doped Hydrogen-saturated Silicon Nanowire (Fe:H-SiNW) using the first principle density functional theory. The results were obtained by the generalized gradient approximation (GGA) approach and examined along (100) direction-oriented silicon nanowire with a diameter of 1nm. The results showed that H-SiNW is a nonmagnetic semiconductor, while Fe:H-SiNW is a ferromagnetic half-metal. This study revealed that H-SiNW doped by Fe impurity can form a new type of 100% spin-polarized material, which is potentially fascinating for nano-electronic and nano-spintronic devices. [ABSTRACT FROM AUTHOR]