Interstitial Transition Metal Doping in Hydrogen Saturated Silicon Nanowires

Details Interstitial Transition Metal Doping in Hydrogen Saturated Silicon Nanowires Interstitial Transition Metal Doping in Hydrogen Saturated Silicon Nanowires

2012-04-24

arxiv.org/abs/1204.5468v1

Physics

Condensed Matter

Materials Science

22 pages, 9 figures

Scientific paper

We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results obtained within the conventional GGA+U approach have been confirmed using an hybrid functional. In order to reveal the surface effects we examined three different possible facets of H-SiNW along [001] direction with a diameter of ~2nm. The energetics of doping and resulting electronic and magnetic properties are examined for all alternative configurations. We found that except Ti, the resulting systems have magnetic ground state with a varying magnetic moment. While H-SiNWs are initially non-magnetic semiconductor, they generally become ferromagnetic metal upon TM doping. Even they posses half-metallic behavior for specific cases. Our results suggest that H-SiNWs can be functionalized by TM impurities which would lead to new electronic and spintronic devices at nanoscale.

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