22 Jul 2020 | Nicolas Mounet, Marco Gibertini, Philippe Schwaller, Davide Campi, Andrius Merkys, Antimo Marrazzo, Thibault Solier, Ivano E. Castelli, Andrea Cepellotti, Giovanni Pizzi, and Nicola Marzari
The study aims to identify novel two-dimensional (2D) materials that can be easily exfoliated from their parent compounds. Starting from 108,423 unique, experimentally known three-dimensional (3D) compounds, the authors identify 5,619 that appear layered based on robust geometric and bonding criteria. Using high-throughput calculations with van der Waals density-functional theory (vdW-DFT), they validate the structural data against experimental results and calculate random-phase approximation binding energies. This approach identifies 1,825 compounds that are either easily or potentially exfoliable, including all commonly exfoliated materials. Among these, 1,036 compounds are classified as easily exfoliable, providing a wealth of novel structural prototypes and simple ternary compounds. For the 258 compounds with up to 6 atoms per primitive cell, the authors comprehensively explore vibrational, electronic, magnetic, and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. The study highlights the potential of high-throughput computational methods in accelerating the discovery of novel 2D materials, which can have significant applications in electronics, spintronics, and other fields.The study aims to identify novel two-dimensional (2D) materials that can be easily exfoliated from their parent compounds. Starting from 108,423 unique, experimentally known three-dimensional (3D) compounds, the authors identify 5,619 that appear layered based on robust geometric and bonding criteria. Using high-throughput calculations with van der Waals density-functional theory (vdW-DFT), they validate the structural data against experimental results and calculate random-phase approximation binding energies. This approach identifies 1,825 compounds that are either easily or potentially exfoliable, including all commonly exfoliated materials. Among these, 1,036 compounds are classified as easily exfoliable, providing a wealth of novel structural prototypes and simple ternary compounds. For the 258 compounds with up to 6 atoms per primitive cell, the authors comprehensively explore vibrational, electronic, magnetic, and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. The study highlights the potential of high-throughput computational methods in accelerating the discovery of novel 2D materials, which can have significant applications in electronics, spintronics, and other fields.