A library of ab initio Raman spectra for automated identification of 2D materials
The authors develop a first-principles workflow for calculating Raman spectra of 733 monolayers from the computational 2D materials database. After benchmarking results against experimental data for 15 monolayers, an automatic procedure for identifying a material from its Raman spectrum is proposed.
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| Autores principales: | , , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2020
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/95e97dc7dc604ee2a417de109e7e3783 |
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| Sumario: | The authors develop a first-principles workflow for calculating Raman spectra of 733 monolayers from the computational 2D materials database. After benchmarking results against experimental data for 15 monolayers, an automatic procedure for identifying a material from its Raman spectrum is proposed. |
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