Atomistic Boron-Doped Graphene Field-Effect Transistors: A Route toward Unipolar Characteristics

We report fully quantum simulations of realistic models of boron-doped graphene-based field-effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D) Poisson and Schrödinger equations with a representation in t...

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Bibliographic Details
Published in:ACS nano 2012-09, Vol.6 (9), p.7942-7947
Main Authors: Marconcini, Paolo, Cresti, Alessandro, Triozon, François, Fiori, Gianluca, Biel, Blanca, Niquet, Yann-Michel, Macucci, Massimo, Roche, Stephan
Format: Article
Language:English
Subjects:
Boron - chemistry
Computer Simulation
Computer-Aided Design
Devices
Equipment Design
Equipment Failure Analysis
Field effect transistors
Graphene
Graphite - chemistry
Mathematical models
Models, Chemical
Models, Molecular
Nanostructure
Nanostructures - chemistry
Nanostructures - ultrastructure
Particle Size
Schroedinger equation
Semiconductor devices
Three dimensional
Transistors, Electronic
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Summary:We report fully quantum simulations of realistic models of boron-doped graphene-based field-effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D) Poisson and Schrödinger equations with a representation in terms of a tight-binding Hamiltonian manages to accurately reproduce the DFT results for an isolated boron-doped graphene nanoribbon. Using a 3D Poisson/Schrödinger solver within the non-equilibrium Green’s function (NEGF) formalism, self-consistent calculations of the gate-screened scattering potentials induced by the boron impurities have been performed, allowing the theoretical exploration of the tunability of transistor characteristics. The boron-doped graphene transistors are found to approach unipolar behavior as the boron concentration is increased and, by tuning the density of chemical dopants, the electron–hole transport asymmetry can be finely adjusted. Correspondingly, the onset of a mobility gap in the device is observed. Although the computed asymmetries are not sufficient to warrant proper device operation, our results represent an initial step in the direction of improved transfer characteristics and, in particular, the developed simulation strategy is a powerful new tool for modeling doped graphene nanostructures.
ISSN:1936-0851
1936-086X
DOI:10.1021/nn3024046