Accurate Crystal Structure Prediction of New 2D Hybrid Organic-Inorganic Perovskites.

ABSTRACT: Low-dimensional hybrid organic-inorganic perovskites (HOIPs) are promising electronically active materials for light absorption and emission. The design space of HOIPs is extremely large, as a variety of organic cations can be combined with different inorganic frameworks. This not only allows for tunable electronic and mechanical properties but also necessitates the development of new tools for in silico high throughput analysis of candidate materials. In this work, we present an accurate, efficient, and widely applicable machine learning interatomic potential (MLIP) trained on 86 diverse experimentally reported HOIP materials. This MLIP was tested on 73 experimentally reported perovskite compositions and achieves a high accuracy, relative to density functional theory (DFT). We also introd

SUBMITTER: Karimitari N 

PROVIDER: S-EPMC11468779 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature