IxV Curves of Boron and Nitrogen Doping Zigzag Graphene Nanoribbons

作者：Padilha Jose E; Pontes Renato B; Da Silva Antonio J R^*; Fazzio Adalberto

来源：International Journal of Quantum Chemistry, 2011, 111(7-8): 1379-1386.

DOI：10.1002/qua.22690

• graphene
• charge transport
• nanoribbons

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.

• 出版日期2011-7