Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles.

ABSTRACT: Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to describe the mixed hybrid perovskite MA_xFA_1-xPb(Br_yI_1-y)₃ for variable composition (∀x, y ∈ [0, 1]). The model includes Lennard-Jones and Buckingham potentials to describe the interactions between the atoms of the inorganic lattice and the organic molecule, and the AMBER model to describe intramolecular atomic interactions. Most of the parameters of the force field have been obtained by means of a genetic algorithm previously developed to parametrize the CsPb(

SUBMITTER: Seijas-Bellido JA 

PROVIDER: S-EPMC9795557 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature