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
This study identifies 1825 two-dimensional (2D) materials that can be easily exfoliated from their parent compounds. Starting from 108,423 experimentally known three-dimensional (3D) compounds, the researchers identified 5,619 that are layered based on geometric and bonding criteria. Using high-throughput calculations with van-der-Waals density-functional theory (DFT), they validated experimental data and calculated binding energies to identify 1,825 compounds that are either easily or potentially exfoliable. Among these, 1,036 are easily exfoliable, characterized by weak interlayer interactions and binding energies up to 30–35 meV·Å⁻². These materials offer a wide range of novel structural prototypes and simple ternary compounds, with a large portfolio for searching materials with optimal properties.
The study also explores the vibrational, electronic, magnetic, and topological properties of 258 compounds with up to 6 atoms per primitive cell, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. The researchers developed a systematic approach to identify layered materials from experimental databases, using geometric and chemical analysis to classify compounds. They validated their approach by comparing computational results with experimental data, showing that the two vdW-compliant functionals (vdW-DF2-C09 and rVV10) provide interlayer distances closer to experimental values.
The study highlights the importance of high-throughput computational methods in exploring materials space and identifying promising 2D materials. The results show that 1,036 easily exfoliable and 789 potentially exfoliable compounds were identified, with a total of 1,825 candidates. The study also emphasizes the potential of these materials for applications in electronics, spintronics, and thermoelectrics, as well as their ability to reveal novel physics such as the valley Hall effect and composite excitations. The results are supported by the AiiDA materials' informatics infrastructure, ensuring reproducibility and tracking of all data entries. The study provides a comprehensive database of 2D materials, with a focus on their structural, electronic, and magnetic properties, and highlights the potential of these materials for future applications.This study identifies 1825 two-dimensional (2D) materials that can be easily exfoliated from their parent compounds. Starting from 108,423 experimentally known three-dimensional (3D) compounds, the researchers identified 5,619 that are layered based on geometric and bonding criteria. Using high-throughput calculations with van-der-Waals density-functional theory (DFT), they validated experimental data and calculated binding energies to identify 1,825 compounds that are either easily or potentially exfoliable. Among these, 1,036 are easily exfoliable, characterized by weak interlayer interactions and binding energies up to 30–35 meV·Å⁻². These materials offer a wide range of novel structural prototypes and simple ternary compounds, with a large portfolio for searching materials with optimal properties.
The study also explores the vibrational, electronic, magnetic, and topological properties of 258 compounds with up to 6 atoms per primitive cell, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors. The researchers developed a systematic approach to identify layered materials from experimental databases, using geometric and chemical analysis to classify compounds. They validated their approach by comparing computational results with experimental data, showing that the two vdW-compliant functionals (vdW-DF2-C09 and rVV10) provide interlayer distances closer to experimental values.
The study highlights the importance of high-throughput computational methods in exploring materials space and identifying promising 2D materials. The results show that 1,036 easily exfoliable and 789 potentially exfoliable compounds were identified, with a total of 1,825 candidates. The study also emphasizes the potential of these materials for applications in electronics, spintronics, and thermoelectrics, as well as their ability to reveal novel physics such as the valley Hall effect and composite excitations. The results are supported by the AiiDA materials' informatics infrastructure, ensuring reproducibility and tracking of all data entries. The study provides a comprehensive database of 2D materials, with a focus on their structural, electronic, and magnetic properties, and highlights the potential of these materials for future applications.