Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Top Cited Papers
- 6 February 2018
- journal article
- research article
- Published by Springer Nature in Nature Nanotechnology
- Vol. 13 (3), 246-252
- https://doi.org/10.1038/s41565-017-0035-5
Abstract
Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials have been successfully synthesized or exfoliated. Here, we search for 2D materials that can be easily exfoliated from their parent compounds. Starting from 108,423 unique, experimentally known 3D compounds, we identify a subset of 5,619 compounds 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, further allowed the identification of 1,825 compounds that are either easily or potentially exfoliable. In particular, the subset of 1,036 easily exfoliable cases provides novel structural prototypes and simple ternary compounds as well as a large portfolio of materials to search from for optimal properties. For a subset of 258 compounds, we explore vibrational, electronic, magnetic and topological properties, identifying 56 ferromagnetic and antiferromagnetic systems, including half-metals and half-semiconductors.This publication has 72 references indexed in Scilit:
- Optimized norm-conserving Vanderbilt pseudopotentialsPhysical Review B, 2013
- Two-Dimensional Materials from Data Filtering andAb InitioCalculationsPhysical Review X, 2013
- Liquid Exfoliation of Layered MaterialsScience, 2013
- Evolution of crystal structures in metallic elementsPhysical Review B, 2013
- The high-throughput highway to computational materials designNature Materials, 2013
- Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaborationNucleic Acids Research, 2011
- Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput ComputingChemistry of Materials, 2011
- Nonlocal van der Waals density functional: The simpler the betterThe Journal of Chemical Physics, 2010
- Combined Electronic Structure and Evolutionary Search Approach to Materials DesignPhysical Review Letters, 2002
- Comment on “Generalized Gradient Approximation Made Simple”Physical Review Letters, 1998