IxV curves of boron and nitrogen doping zigzag graphene nanoribbons

Authors

  • José E. Padilha,

    1. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil
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  • Renato B. Pontes,

    1. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil
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  • Antônio J. R. Da Silva,

    Corresponding author
    1. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil
    2. Laboratório Nacional de Luz Síncrotron, CP 6192, 13083-970, Campinas, SP, Brazil
    • Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil
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  • Adalberto Fazzio

    1. Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970, São Paulo, SP, Brazil
    2. Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, SP, Brazil
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Abstract

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

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