Massive Discovery of Low-Dimensional Materials from Universal Computational Strategy

Abstract

Low-dimensional materials have attractive properties that drive intense efforts for novel materials discovery. However, experiments are tedious for systematic discovery, and present computational methods are often tuned to two-dimensional (2D) materials, overlooking other low-dimensional materials. Here, we combined universal machine-learning interatomic potentials (UMLIPs) and an advanced, interatomic force constant (FC) -based dimensionality classification method to make a massive discovery of novel low-dimensional materials. We first benchmarked UMLIPs' first-principles-level accuracy in quantifying FCs and calculated phonons for 35,689 materials from the Materials Project database. We then used the FC-based method for dimensionality classification to discover 9139 low-dimensional materials, including 1838 0D clusters, 1760 1D chains, 3057 2D sheets/layers, and 2484 mixed-dimensionality materials, all of which conventional geometric descriptors have not recognized. By calculating the binding energies for the discovered 2D materials, we also identified 887 sheets that could be easily or potentially exfoliated from their parent bulk structures.