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Quantum transport simulations of graphene nanoribbon devices using Dirac equation calibrated with tight-binding π-bond model.

Chin SK, Lam KT, Seah D, Liang G - Nanoscale Res Lett (2012)

Bottom Line: The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstructure from the tight-binding π-bond model for graphene.We demonstrate how the exact self-energies due to the leads can be calculated in the NEGF-Dirac model.We apply our approach to GNR systems of different widths subjecting to different potential profiles to characterize their device physics.

View Article: PubMed Central - HTML - PubMed

Affiliation: Institute of High Performance Computing, A*STAR, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore. chinsk@ihpc.a-star.edu.sg.

ABSTRACT
We present an efficient approach to study the carrier transport in graphene nanoribbon (GNR) devices using the non-equilibrium Green's function approach (NEGF) based on the Dirac equation calibrated to the tight-binding π-bond model for graphene. The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstructure from the tight-binding π-bond model for graphene. We demonstrate how the exact self-energies due to the leads can be calculated in the NEGF-Dirac model. We apply our approach to GNR systems of different widths subjecting to different potential profiles to characterize their device physics. Specifically, the validity and accuracy of our approach will be demonstrated by benchmarking the density of states and transmissions characteristics with that of the more expensive transport calculations for the tight-binding π-bond model.

No MeSH data available.


Related in: MedlinePlus

Schematic representation of mapping of (a) a real-space two-dimensional GNR to (b) the one-dimensional Dirac Equation model with two degrees of freedom per effective cell of length ℓ0.
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Figure 1: Schematic representation of mapping of (a) a real-space two-dimensional GNR to (b) the one-dimensional Dirac Equation model with two degrees of freedom per effective cell of length ℓ0.

Mentions: where l0 is the effective 1D cell size as a result of the discretized Hamiltonian in (2). Figure 1a shows the schematics for real-space graphene and Figure 1b the 1D GNR model associated with (2). For an infinitely long GNR with uniform U0, the Bloch waves solutions are valid and the dispersion relation, E(kx,ky), for (2) is


Quantum transport simulations of graphene nanoribbon devices using Dirac equation calibrated with tight-binding π-bond model.

Chin SK, Lam KT, Seah D, Liang G - Nanoscale Res Lett (2012)

Schematic representation of mapping of (a) a real-space two-dimensional GNR to (b) the one-dimensional Dirac Equation model with two degrees of freedom per effective cell of length ℓ0.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3368727&req=5

Figure 1: Schematic representation of mapping of (a) a real-space two-dimensional GNR to (b) the one-dimensional Dirac Equation model with two degrees of freedom per effective cell of length ℓ0.
Mentions: where l0 is the effective 1D cell size as a result of the discretized Hamiltonian in (2). Figure 1a shows the schematics for real-space graphene and Figure 1b the 1D GNR model associated with (2). For an infinitely long GNR with uniform U0, the Bloch waves solutions are valid and the dispersion relation, E(kx,ky), for (2) is

Bottom Line: The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstructure from the tight-binding π-bond model for graphene.We demonstrate how the exact self-energies due to the leads can be calculated in the NEGF-Dirac model.We apply our approach to GNR systems of different widths subjecting to different potential profiles to characterize their device physics.

View Article: PubMed Central - HTML - PubMed

Affiliation: Institute of High Performance Computing, A*STAR, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore. chinsk@ihpc.a-star.edu.sg.

ABSTRACT
We present an efficient approach to study the carrier transport in graphene nanoribbon (GNR) devices using the non-equilibrium Green's function approach (NEGF) based on the Dirac equation calibrated to the tight-binding π-bond model for graphene. The approach has the advantage of the computational efficiency of the Dirac equation and still captures sufficient quantitative details of the bandstructure from the tight-binding π-bond model for graphene. We demonstrate how the exact self-energies due to the leads can be calculated in the NEGF-Dirac model. We apply our approach to GNR systems of different widths subjecting to different potential profiles to characterize their device physics. Specifically, the validity and accuracy of our approach will be demonstrated by benchmarking the density of states and transmissions characteristics with that of the more expensive transport calculations for the tight-binding π-bond model.

No MeSH data available.


Related in: MedlinePlus