  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 Schr\"odinger 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/Schr\"odinger solver within the Non-Equilibrium Green's
Functions (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.
