First-principles studies of Pb doping in graphene: stability, energy gap and spin-orbit splitting

Details First-principles studies of Pb doping in graphene: stability, energy gap and spin-orbit splitting First-principles studies of Pb doping in graphene: stability, energy gap and spin-orbit splitting

Dec 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011njph...13l3018m&link_type=abstract

New Journal of Physics, Volume 13, Issue 12, pp. 123018 (2011).

Physics

Scientific paper

Adsorption of Pb monomers (Pb-m) and Pb dimers (Pb-d) on graphene containing single vacancies was studied using density functional theory. We found that both Pb-m and Pb-d can chemically bind to graphene and turn the systems into semiconductors with moderate energy gaps. The spin-orbit (SO) splitting of the bands is significantly enhanced by Pb doping, ascribed to the large atomic SO interaction of the dopants. In addition to the in-plane spin polarization generally observed in the graphene system, considerable out-of-plane spin polarization was found in graphene with adsorbed Pb atoms. We analyze how to observe the explicit SO splitting of the systems in experiments. Our results may be helpful in finding novel spintronic applications for graphene.

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