Multiscale modelling of nanoscaled FETs based on 2D ferroelectric materials

Abstract: Ferroelectric materials are highly attractive for low-power, high-speed electronics and emerging neuromorphic computing architectures. However, the severe physical scaling limits of conventional bulk (3D) ferroelectrics at the nanoscale have shifted attention towards two-dimensional (2D) ferroelectric monolayers. Accurate device-level performance predictions are essential to accelerate the experimental testing and screening of these novel materials. In this work, we present a multiscale simulation framework that bridges first-principles density functional theory with Non-Equilibrium Green's Function (NEGF) transport calculations. Using a 2D Indium Phosphide monolayer as a case study, our approach leverages a continuously interpolated, polarization-dependent Hamiltonian embedded within a self-consistent Poisson-NEGF solver. The model captures the dynamic interplay between ion movement and electronic transport, naturally reproducing macroscopic hysteresis loops and memory windows without empirical parameters. This predictive pipeline provides a computationally efficient tool to evaluate and optimize next-generation 2D ferroelectric field-effect transistors.