Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

TL;DR

This study employs high-throughput computational methods to identify and analyze a large set of potential two-dimensional materials from known compounds, revealing new candidates with desirable properties for various applications.

Contribution

The paper introduces a systematic computational approach to discover exfoliable 2D materials from existing 3D compounds, expanding the pool of potential materials for research and application.

Findings

Identified 1825 potentially exfoliable compounds, including all commonly experimentally exfoliated materials.

Discovered 56 magnetic systems, such as half-metals and half-semiconductors.

Provided a comprehensive database of 2D material prototypes with diverse properties.

Abstract

We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1825 compounds that are either easily or potentially exfoliable, including all that are commonly exfoliated experimentally. In particular, the subset of 1036 easily exfoliable cases---layered materials held together mostly by dispersion interactions and with binding energies up to $30-35$ meV$\cdot\text{\AA}^{-2}$---provides a wealth of novel structural prototypes and simple ternary compounds, and a large portfolio to search materials for optimal properties. For the 258 compounds with up to 6 atoms per primitive cell we comprehensively explore vibrational, electronic, magnetic, and topological properties, identifying in particular 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors.