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IxV curves of boron and nitrogen doping zigzag graphene nanoribbons
Author(s) -
Padilha José E.,
Pontes Renato B.,
Da Silva Antônio J. R.,
Fazzio Adalberto
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22690
Subject(s) - zigzag , graphene nanoribbons , condensed matter physics , doping , materials science , graphene , density functional theory , antiparallel (mathematics) , boron , conductance , transmittance , spin polarization , non equilibrium thermodynamics , magnetization , spin (aerodynamics) , biasing , voltage , nanotechnology , chemistry , physics , computational chemistry , optoelectronics , magnetic field , quantum mechanics , mathematics , geometry , organic chemistry , thermodynamics , electron
We investigate the transport properties (IxV curves and zero bias transmittance) of pristine graphene nanoribbons (GNRs) as well as doped with boron and nitrogen using an approach that combines nonequilibrium Green's functions and density functional theory (DFT) [NEGF‐DFT]. Even for a pristine nanoribbon we verify a spin‐filter effect under finite bias voltage when the leads have an antiparallel magnetization. The presence of the impurities at the edges of monohydrogenated zigzag GNRs changes dramatically the charge transport properties inducing a spin‐polarized conductance. The IxV curves for these systems show that depending on the bias voltage the spin polarization can be inverted. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010