Multi-scale modelling of devices based on two-dimensional materials

Two-dimensional materials (2DMs) have only recently entered the nanoelectronic scenario, so that assessing their real performance when exploited for device applications is a complicated task, due to the present embryonic stage of the fabrication process. In order to provide a comprehensive understanding of the physics at play in 2DMs, multi-scale approach is the only able to provide an accurate insight on the electrical properties and mechanisms in this new class of materials. In this talk, after presenting the multi-scale approach based on i) the extraction of the main physical quantities at the atomistic level through an ab-initio approach, ii) the definition of the DFT Hamiltonian through a Maximmally Localized Wannier Function basis set and iii) the self-consistent solution of the transport and electrostatics at the device level, we will investigate the performance of some new 2DMs when exploited in thermionic devices. By means of the developed approach, we will also investigate the performance of vertical and planar heterostructures, which are currently addressed as promising architectures in order to obtain high-performance devices against Industry requirements