Reference : Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitution...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitutional Transition Metals
Durgun, E. []
Bilc, Daniel mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Ciraci, S. []
Ghosez, Philippe mailto [Université de Liège - ULiège > Département de physique > Physique théorique des matériaux >]
Journal of Physical Chemistry C: Nanomaterials, Interfaces, and Hard Matter
American Chemical Society
Yes (verified by ORBi)
[en] We report a first-principles systematic study of atomic, electronic, and magnetic properties of hydrogen-saturated silicon nanowires (H-SiNW) that are heavily doped by transition metal (TM) atoms placed at various interstitial and substitutional sites. Our results obtained within the conventional GGA+U approach have been confirmed using a hybrid functional. To reveal the surface effects, we examined three different possible facets of HSiNW along the [001] direction with a diameter of ∼2 nm. 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 a magnetic ground state with a varying magnetic moment. Whereas H-SiNWs are initially nonmagnetic semiconductor, they generally become ferromagnetic metal upon TM doping. They can even exhibit half-metallic behavior for specific cases. Our results suggest that H-SiNWs functionalized by TM impurities form a new type of dilute magnetic semiconductor potentially attractive for new electronic and spintronic devices on the nanoscale.
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