PHysics- and dAta-driven multiscale modelling desigN of layered lead halide perovskiTe mAterials for Stable phoTovoltaICs - PHANTASTIC

Project summary

PHANTASTIC aims at providing a multiscale computational materials engineering approach combining data- and physics-driven models for the design of multi-layered lead halide perovskites with improved stability. The materials engineering approach that will be applied relies on the interfacing of 3D lead halide perovskites to properly designed 2D lead halide counterparts. The large chemical space will be explored by training Machine Learning (ML) algorithms against state-of-the-art ab initio molecular dynamics and electronic structure calculations. These will be used in the implementation of a numerical solver coupled with drift-diffusion Poisson equations and the results compared to experimental data provided by advanced experimental characterization tools. A special focus will be devoted to structural rearrangements with time and exposure to environmental factors and light irradiation of 2D, (quasi)2D, 3D lead halide perovskites and their vertical heterostructures.