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| Reference : Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitutional ... |
| Scientific journals : Article | |||
| Physical, chemical, mathematical & earth Sciences : Physics | |||
| http://hdl.handle.net/2268/130018 | |||
| Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitutional Transition Metals | |
| English | |
| Durgun, E. [] | |
Bilc, Daniel  [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >] | |
| Ciraci, S. [] | |
| Ghosez, Philippe [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >] | |
| 2012 | |
| Journal of Physical Chemistry C: Nanomaterials, Interfaces, and Hard Matter | |
| American Chemical Society | |
| 116 | |
| 15713-15722 | |
| International | |
| 1932-7447 | |
| 1932-7455 | |
| Washington | |
| DC | |
| [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. | |
| Researchers ; Professionals | |
| http://hdl.handle.net/2268/130018 |
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