IEEE NTC Davide Mencarelli, Distinguished Lecture Abstract

The presentation deals with a computational platform (CP) aimed at bridging from atomistic-level simulations to meso-scale simulations. The core idea is to exploit the unprecedented physical properties of novel 2D-materials (e.g. HfZrOf/NiOf/MoO3) suitable for high-frequency electronics (HFE). Considering a 2D-material, given its lattice structure (atoms, polymorphs, geometrical orientation, dopant), fundamental studies based on atomistic and Density Functional Theory (DFT) (ab-initio) are the starting point to derive fundamental properties as dispersion curves, effective masses, field-matter interaction, etc. Ab-initio models are then transferred/integrated into/with the larger scale models by constitutive equations/relations, namely permittivity, permeability, conductivity. The latter are phenomenological parameters to be used at the continuum (device) level, where full-wave simulations of complex circuits are performed. Full-wave simulations make use of: (i) frequency-domain techniques, like finite elements/finite differences methods (FEM, FDFD), (ii) time domain techniques, like finite differences in the time domain (FDTD), and (iii) Transmission Line Matrix (TLM) methods. In fact, the computational platform is equipped design tools for RF devices encompassing 2D materials applied to 5G/6G ICT and IoT. As an example, multiphysic applications are created by COMSOL Multiphysics Application Builder for self-consistent drift-diffusion bipolar transport and coherent ballistic transport in 2D materials. The latter are possibly applied to geometric diodes, sensors, and detectors. The above applications are compiled into standalone executable files to run on laptop.