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

J. T. Paul, A. K. Singh, Z. Dong, Houlong Zhuang, B. C. Revard, B. Rijal, M. Ashton, A. Linscheid, M. Blonsky, D. Gluhovic, J. Guo, R. G. Hennig

Research output: Contribution to journalReview article

30 Scopus citations

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.

Original languageEnglish (US)
Article number473001
JournalJournal of Physics Condensed Matter
Volume29
Issue number47
DOIs
StatePublished - Nov 8 2017

Keywords

  • 2D materials
  • band structure
  • computational methods
  • density-functional theory
  • magnetism
  • monolayers
  • phonons

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Computational methods for 2D materials: Discovery, property characterization, and application design'. Together they form a unique fingerprint.

  • Cite this

    Paul, J. T., Singh, A. K., Dong, Z., Zhuang, H., Revard, B. C., Rijal, B., Ashton, M., Linscheid, A., Blonsky, M., Gluhovic, D., Guo, J., & Hennig, R. G. (2017). Computational methods for 2D materials: Discovery, property characterization, and application design. Journal of Physics Condensed Matter, 29(47), [473001]. https://doi.org/10.1088/1361-648X/aa9305