FerroX : A GPU-accelerated, 3D Phase-Field Simulation Framework for Modeling Ferroelectric Devices

Abstract: We present a massively parallel, 3D phase-field simulation framework for modeling ferro-electric materials based scalable logic devices. We self-consistently solve the time-dependent Ginzburg Landau (TDGL) equation for ferroelectric polarization, Poisson equation for electric potential, and charge equation for carrier densities in semiconductor regions. The algorithm is implemented using the AMReX software framework, which provides effective scalability on manycore and GPU-based supercomputing architectures. We demonstrate the performance of the algorithm with excellent scaling results on NERSC multicore and GPU systems, with a significant (15x) speedup on the GPU using a node-by-node comparison. We further demonstrate the applicability of the code in simulations of ferroelectric domain-wall induced negative capacitance (NC) effect in Metal-Ferroelectric-Insulator-Metal (MFIM) and Metal-Ferroelectric-Insulator-Semiconductor-Metal (MFISM) devices. The charge (Q) v.s. applied voltage (V) responses for these structures clearly indicates stabilized negative capacitance.