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 mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Ciraci, S. []
Ghosez, Philippe mailto [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
Yes (verified by ORBi)
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

File(s) associated to this reference

Fulltext file(s):

FileCommentaryVersionSizeAccess
Restricted access
2012-JPCC116-15713.pdfPublisher postprint3.05 MBRequest copy

Bookmark and Share SFX Query

All documents in ORBi are protected by a user license.