Paul, J. T. and Singh, A. K. and Dong, Zheng and Zhuang, H. and Revard, B. C. and Rijal, B. and Ashton, M. and Linscheid, A. and Blonsky, M. and Gluhovic, D. and Guo, J. and Hennig, R. G. (2017) Computational methods for 2D materials: discovery, property characterization, and application design. Journal of Physics: Condensed Matter, 29 (47). Art. No. 473001. ISSN 0953-8984. https://resolver.caltech.edu/CaltechAUTHORS:20171107-111134229
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Abstract
The discovery of two-dimensional (2D) materials comes at a time when computational methods are mature and can predict novel 2D materials, characterize their properties, and guide the design of 2D materials for applications. This article reviews the recent progress in computational approaches for 2D materials research. We discuss the computational techniques and provide an overview of the ongoing research in the field. We begin with an overview of known 2D materials, common computational methods, and available cyber infrastructures. We then move onto the discovery of novel 2D materials, discussing the stability criteria for 2D materials, computational methods for structure prediction, and interactions of monolayers with electrochemical and gaseous environments. Next, we describe the computational characterization of the 2D materials' electronic, optical, magnetic, and superconducting properties and the response of the properties under applied mechanical strain and electrical fields. From there, we move on to discuss the structure and properties of defects in 2D materials, and describe methods for 2D materials device simulations. We conclude by providing an outlook on the needs and challenges for future developments in the field of computational research for 2D materials.
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Additional Information: | © 2017 IOP Publishing Ltd. Received 22 December 2016; Accepted 12 October 2017; Accepted Manuscript online 12 October 2017; Published 8 November 2017. This work was supported by the National Science Foundation under grants Nos. DMR-1542776, ACI-1440547, and PHY-1549132, the Center for Bright Beams. | ||||||||||
Errata: | This work was supported by the National Science Foundation under grants Nos. DMR-1748464, DMR-1542776, ACI-1440547, and PHY-1549132, the Center for Bright Beams. | ||||||||||
Group: | JCAP | ||||||||||
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Issue or Number: | 47 | ||||||||||
Record Number: | CaltechAUTHORS:20171107-111134229 | ||||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20171107-111134229 | ||||||||||
Official Citation: | J T Paul et al 2017 J. Phys.: Condens. Matter 29 473001 | ||||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||||||
ID Code: | 83031 | ||||||||||
Collection: | CaltechAUTHORS | ||||||||||
Deposited By: | Tony Diaz | ||||||||||
Deposited On: | 07 Nov 2017 19:20 | ||||||||||
Last Modified: | 12 Jul 2022 16:41 |
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