High throughput screening of substrates for synthesis and functionalization of 2D materials

Arunima K. Singh, Kiran Mathew, Albert V. Davydov, Richard G. Hennig, Francesca Tavazza

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations


Several two-dimensional (2D) materials have been synthesized experimentally, but many theoretically predicted 2D materials are yet to be synthesized. Here, we will review a density-functional theory based framework to enable high-throughput screening of suitable substrates for the stabilization and functionalization of 2D layers. A Materials Project based open source python tool, MPInterfaces, based on this framework, is being developed to automate the search of suitable substrates as well as to characterize their effect on the structural and electronic properties of 2D materials. Lattice-matching, symmetry-matching, substrate surface termination, configuration sampling, substrate induced structural distortion and doping estimation algorithms are being developed and will be described in this article. This computational tool will be employed to identify suitable substrates for scores of technologically relevant 2D materials, leading to acceleration of their synthesis and application, and more efficient use of experimental resources.

Original languageEnglish (US)
Title of host publicationLow-Dimensional Materials and Devices
EditorsNobuhiko P. Kobayashi, Albert V. Davydov, M. Saif Islam, A. Alec Talin
ISBN (Electronic)9781628417197
StatePublished - 2015
Externally publishedYes
EventLow-Dimensional Materials and Devices - San Diego, United States
Duration: Aug 12 2015Aug 13 2015

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X
ISSN (Electronic)1996-756X


ConferenceLow-Dimensional Materials and Devices
Country/TerritoryUnited States
CitySan Diego


  • 2D Materials
  • Density-Functional Theory
  • Functionalization
  • Growth
  • Materials Genome Initiative
  • Substrates

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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