Share Email Print

Proceedings Paper

High throughput screening of substrates for synthesis and functionalization of 2D materials
Author(s): Arunima K. Singh; Kiran Mathew; Albert V. Davydov; Richard G. Hennig; Francesca Tavazza
Format Member Price Non-Member Price
PDF $14.40 $18.00

Paper Abstract

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.

Paper Details

Date Published: 26 August 2015
PDF: 8 pages
Proc. SPIE 9553, Low-Dimensional Materials and Devices, 955316 (26 August 2015); doi: 10.1117/12.2192866
Show Author Affiliations
Arunima K. Singh, National Institute of Standards and Technology (United States)
Kiran Mathew, Cornell Univ. (United States)
Albert V. Davydov, National Institute of Standards and Technology (United States)
Richard G. Hennig, Univ. of Florida (United States)
Francesca Tavazza, National Institute of Standards and Technology (United States)

Published in SPIE Proceedings Vol. 9553:
Low-Dimensional Materials and Devices
Nobuhiko P. Kobayashi; A. Alec Talin; M. Saif Islam; Albert V. Davydov, Editor(s)

© SPIE. Terms of Use
Back to Top