Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Nicolas Mounet,Marco Gibertini,Philippe Schwaller,Davide Campi,Andrius Merkys,Andrius Merkys,Antimo Marrazzo,Thibault Sohier,Ivano E. Castelli,Andrea Cepellotti,Giovanni Pizzi,Nicola Marzari +11 more
TLDR
The largest available database of potentially exfoliable 2D materials has been obtained via high-throughput calculations using van der Waals density functional theory.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.read more
Citations
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Magnetic 2D materials and heterostructures.
TL;DR: In this paper, the authors discuss the difference between magnetic states in 2D materials and in bulk crystals and present an overview of the 2D magnets that have been explored recently, focusing on the case of the two most studied systems-semiconducting CrI3 and metallic Fe3GeTe2.
Journal ArticleDOI
Graphene and two-dimensional materials for silicon technology.
Deji Akinwande,Cedric Huyghebaert,Ching-Hua Wang,Martha I. Serna,Stijn Goossens,Lain-Jong Li,H.-S. Philip Wong,H.-S. Philip Wong,Frank H. L. Koppens,Frank H. L. Koppens +9 more
TL;DR: The opportunities, progress and challenges of integrating atomically thin materials with silicon-based nanosystems are reviewed, and the prospects for computational and non-computational applications are considered.
Journal ArticleDOI
Magnetic 2D materials and heterostructures
TL;DR: The difference between magnetic states in 2D materials and in bulk crystals is discussed and the range of new van der Waals heterostructures that became possible with the appearance of 2D magnets are offered, offering new perspectives in this rapidly expanding field.
Journal ArticleDOI
Two-dimensional MXenes: From morphological to optical, electric, and magnetic properties and applications
Xiantao Jiang,Artem V. Kuklin,Alexander Baev,Yanqi Ge,Hans Ågren,Hans Ågren,Han Zhang,Paras N. Prasad +7 more
TL;DR: In this article, the state-of-the-art progress on MXene theory, materials synthesis techniques, morphology modifications, opto-electro-magnetic properties, and their applications are comprehensively discussed.
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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,A. Dal Corso,Stefano Fabris,Guido Fratesi,S. de Gironcoli,Ralph Gebauer,U. Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +32 more
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