http://www.gianlucafiori.org/articles/mobility_DFT.pd

We propose that lateral heterostructures of single-atomic-layer graphene and hexagonal boron-carbon-nitrogen (hBCN) domains, can represent a powerful platform for the fabrication and the technological exploration of real two-dimensional field-effect transistors. Indeed, hBCN domains have an energy bandgap between 1 and 5 eV, and are lattice-matched with graphene; therefore they can be used in the channel of a FET to effectively inhibit charge transport when the transistor needs to be switched off. We show through ab initio and atomistic simulations that a FET with a graphene-hBCN-graphene heterostructure in the channel can exceed the requirements of the International Technology Roadmap for Semiconductors for logic transistors at the 10 and 7 nm technology nodes. Considering the main figures of merit for digital electronics, a FET with gate length of 7 nm at a supply voltage of 0.6 V exhibits I(on)/I(off) ratio larger than 10(4), intrinsic delay time of about 0.1 ps, and a power-delay-product close to 0.1 nJ/m. More complex graphene-hBCN heterostructures can allow the realization of different multifunctional devices, translating on a truly two-dimensional structure some of the device principles proposed during the first wave of nanoelectronics based on III-V heterostructures, as for example the resonant tunneling FET.

Properties of molecules solvated in ionic liquids (ILs) are strongly affected by solvent environment. For this reason, to give reliable results, ab initio calculations on solutes in ILs, including ions constituting ionic liquid itself, have to self-consistently account for the change of both electronic and classical solvation structure in ILs. Here, we study the electronic structure of the methyl-methylimidazolium ion in the bulk liquid of [mmim][Cl] by using the self-consistent field coupling of Kohn-Sham density functional theory and three-dimensional molecular theory of solvation (aka 3D-RISM) with the closure approximation of Kovalenko and Hirata. The KS-DFT/3D-RISM-KH method yields the 3D distribution of the IL solvent species around the [mmim] solute, underlying the most important peculiarities of this kind of systems such as the stacking interaction between neighboring cations, and reproduces the enhancement of the dipole moment resulting from the polarization of the cation by the solvent in a very good agreement with the results of an ab initio MD calculation. The KS-DFT/3D-RISM-KH method offers an accurate and computationally efficient procedure to perform ab initio calculations on species solvated in ionic liquids.