Cargando…
High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory
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...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2017
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5507937/ https://www.ncbi.nlm.nih.gov/pubmed/28701780 http://dx.doi.org/10.1038/s41598-017-05402-0 |
_version_ | 1783249811929038848 |
---|---|
author | Choudhary, Kamal Kalish, Irina Beams, Ryan Tavazza, Francesca |
author_facet | Choudhary, Kamal Kalish, Irina Beams, Ryan Tavazza, Francesca |
author_sort | Choudhary, Kamal |
collection | PubMed |
description | 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 | Online Article Text |
id | pubmed-5507937 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-55079372017-07-14 High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory Choudhary, Kamal Kalish, Irina Beams, Ryan Tavazza, Francesca Sci Rep Article 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. Nature Publishing Group UK 2017-07-12 /pmc/articles/PMC5507937/ /pubmed/28701780 http://dx.doi.org/10.1038/s41598-017-05402-0 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Choudhary, Kamal Kalish, Irina Beams, Ryan Tavazza, Francesca High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory |
title | 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_short | 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 |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5507937/ https://www.ncbi.nlm.nih.gov/pubmed/28701780 http://dx.doi.org/10.1038/s41598-017-05402-0 |
work_keys_str_mv | AT choudharykamal highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory AT kalishirina highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory AT beamsryan highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory AT tavazzafrancesca highthroughputidentificationandcharacterizationoftwodimensionalmaterialsusingdensityfunctionaltheory |