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



Kamal Choudhary, Irina Kalish, Ryan Beams, Francesca M. Tavazza


In this work, we introduce a simple criterion to identify two-dimensional (2D) materials based on the comparison between experimental lattice constant and lattice constant 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 more than 5%, we predict them to be good candidates for 2D materials. We have predicted at least 521 such 2D materials. For all the systems satisfying our criteria, we manually create a single layer system and calculate their energetics, structural, electronic, and elastic properties for both the bulk and the single layer cases. To validate our criterion, we calculated the exfoliation energy of the suggested layered materials, and we found that in 91% of the cases the currently accepted criterion for exfoliation was satisfied. We also performed X-ray diffraction and Raman scattering experiments to benchmark our calculation data for molybdenum telluride as a test case. At present, we have 427 bulk and 252 single layer materials in our database but many more calculations are currently underway. The data is publicly available at the website .
Scientific Reports


Two-dimensional materials, density functional theory, optB88 functional, Vanderwaal structures


Choudhary, K. , Kalish, I. , Beams, R. and Tavazza, F. (2017), High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory, Scientific Reports, [online], (Accessed May 26, 2024)


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Created July 12, 2017, Updated January 7, 2020