High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory.

ABSTRACT: We introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constants and lattice constants mainly obtained from Materials-Project (MP) density functional theory (DFT) calculation repository. Specifically, if the relative difference between the two lattice constants for a specific material is greater than or equal to 5%, we predict them to be good candidates for 2D materials. We have predicted at least 1356 such 2D materials. For all the systems satisfying our criterion, we manually create single layer systems and calculate their energetics, structural, electronic, and elastic properties for both the bulk and the single layer cases. Currently the database consists of 1012 bulk and 430 single layer materials, of which 371 s

SUBMITTER: Choudhary K 

PROVIDER: S-EPMC5507937 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature