Hydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitals and Substitutional Transition Metals
Bilc, D. I.
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/13229
Journal of Physical Chemistry C
- Department of Physics 
American Chemical Society
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 H-SiNW along the  direction with a diameter of similar to 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.
Durgun, E., Bilc, D. I., Ciraci, S., & Ghosez, P. (2012). Hydrogen-saturated silicon nanowires heavily doped with interstitial and substitutional transition metals. The Journal of Physical Chemistry C, 116(29), 15713-15722.