A Caltech Library Service

Computational methods for 2D materials: discovery, property characterization, and application design

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.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Singh, A. K.0000-0002-7212-6310
Hennig, R. G.0000-0003-4933-7686
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.
Funding AgencyGrant Number
Issue or Number:47
Record Number:CaltechAUTHORS:20171107-111134229
Persistent URL:
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
Deposited By: Tony Diaz
Deposited On:07 Nov 2017 19:20
Last Modified:03 Oct 2019 19:01

Repository Staff Only: item control page