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 d...

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Autores principales:	Kamal Choudhary, Irina Kalish, Ryan Beams, Francesca Tavazza
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/cf7ceb3464a94a8cad0d53c3123d99c3
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spelling	oai:doaj.org-article:cf7ceb3464a94a8cad0d53c3123d99c32021-12-02T12:30:26ZHigh-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory10.1038/s41598-017-05402-02045-2322https://doaj.org/article/cf7ceb3464a94a8cad0d53c3123d99c32017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05402-0https://doaj.org/toc/2045-2322Abstract 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 systems are common to bulk and single layer. The rest of calculations are underway. To validate our criterion, we calculated the exfoliation energy of the suggested layered materials, and we found that in 88.9% of the cases the currently accepted criterion for exfoliation was satisfied. Also, using molybdenum telluride as a test case, we performed X-ray diffraction and Raman scattering experiments to benchmark our calculations and understand their applicability and limitations. The data is publicly available at the website http://www.ctcms.nist.gov/~knc6/JVASP.html.Kamal ChoudharyIrina KalishRyan BeamsFrancesca TavazzaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-16 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kamal Choudhary Irina Kalish Ryan Beams Francesca Tavazza High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
description	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 systems are common to bulk and single layer. The rest of calculations are underway. To validate our criterion, we calculated the exfoliation energy of the suggested layered materials, and we found that in 88.9% of the cases the currently accepted criterion for exfoliation was satisfied. Also, using molybdenum telluride as a test case, we performed X-ray diffraction and Raman scattering experiments to benchmark our calculations and understand their applicability and limitations. The data is publicly available at the website http://www.ctcms.nist.gov/~knc6/JVASP.html.
format	article
author	Kamal Choudhary Irina Kalish Ryan Beams Francesca Tavazza
author_facet	Kamal Choudhary Irina Kalish Ryan Beams Francesca Tavazza
author_sort	Kamal Choudhary
title	High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
title_short	High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
title_full	High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
title_fullStr	High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
title_full_unstemmed	High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
title_sort	high-throughput identification and characterization of two-dimensional materials using density functional theory
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/cf7ceb3464a94a8cad0d53c3123d99c3
work_keys_str_mv	AT kamalchoudhary highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory AT irinakalish highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory AT ryanbeams highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory AT francescatavazza highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory
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High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory

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