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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2017-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-05402-0 |
| _version_ | 1818429606839975936 |
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| author | Kamal Choudhary Irina Kalish Ryan Beams Francesca Tavazza |
| author_facet | Kamal Choudhary Irina Kalish Ryan Beams Francesca Tavazza |
| author_sort | Kamal Choudhary |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-14T15:20:12Z |
| format | Article |
| id | doaj.art-cf7ceb3464a94a8cad0d53c3123d99c3 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-14T15:20:12Z |
| publishDate | 2017-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-cf7ceb3464a94a8cad0d53c3123d99c32022-12-21T22:56:12ZengNature PortfolioScientific Reports2045-23222017-07-017111610.1038/s41598-017-05402-0High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theoryKamal Choudhary0Irina Kalish1Ryan Beams2Francesca Tavazza3Materials Science and Engineering Division, National Institute of Standards and TechnologyMaterials Science and Engineering Division, National Institute of Standards and TechnologyMaterials Science and Engineering Division, National Institute of Standards and TechnologyMaterials Science and Engineering Division, National Institute of Standards and TechnologyAbstract 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.https://doi.org/10.1038/s41598-017-05402-0 |
| spellingShingle | Kamal Choudhary Irina Kalish Ryan Beams Francesca Tavazza High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory Scientific Reports |
| 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 |
| url | https://doi.org/10.1038/s41598-017-05402-0 |
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