Ab-initio simulations of two-dimensional materials-based transistors

Two-dimensional materials (2DMs) hold promises for electronic applications [1] due to their extreme thinness, which makes 2DMs exceptional candidates for ultimate Ultra-thin Body Field Effect Transistors (FET) and for flexible electronics. Fabrication of 2DMs-based transistors is still at an early stage, so that only device simulations can provide relevant information on the perspectives  and the limits to be expected in such a new technology. In this work, we perform multi- scale simulations of 2DMs-based FET in order to give a physical insight on the effects playing in ultra-scaled transistors, and to assess their performance against Industry requirements. The approach is based on DFT calculations, and the definition of a Hamiltonian through a Maximally Localized Wannier Functions basis set [2], which is eventually included in NEGF- based device simulator [3]. The considered channel materials span on a wide range of 2DMs (e.g., 100% hydrogenated graphene - the so- called graphane, single layer MoS2, single layer Black Phosphorous, etc.), and for each device, the main figures of merit for electronic applications are extracted. We will show that 2DMs-based FETs can comply with ITRS [4] requirements for ultra-short channel devices, and possess good channel barrier control due to their ultimate thinness