Half-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping

Details Half-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping Half-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping

2009-09-08

arxiv.org/abs/0909.1384v1

Physical Review B 80, 081306 (2009)

Physics

Condensed Matter

Materials Science

4 pages, 5 figures

Scientific paper

10.1103/PhysRevB.80.081306

By means of first-principles density functional theory calculations, we find that hydrogen-passivated ultrathin silicon nanowires (SiNWs) along [100] direction with symmetrical multiple surface dangling bonds (SDBs) and boron doping can have a half-metallic ground state with 100% spin polarization, where the half-metallicity is shown quite robust against external electric fields. Under the circumstances with various SDBs, the H-passivated SiNWs can also be ferromagnetic or antiferromagnetic semiconductors. The present study not only offers a possible route to engineer half-metallic SiNWs without containing magnetic atoms but also sheds light on manipulating spin-dependent properties of nanowires through surface passivation.

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