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:	Alireza Taghizadeh, Ulrik Leffers, Thomas G. Pedersen, Kristian S. Thygesen
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/95e97dc7dc604ee2a417de109e7e3783
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id	oai:doaj.org-article:95e97dc7dc604ee2a417de109e7e3783
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spelling	oai:doaj.org-article:95e97dc7dc604ee2a417de109e7e37832021-12-02T17:13:27ZA library of ab initio Raman spectra for automated identification of 2D materials10.1038/s41467-020-16529-62041-1723https://doaj.org/article/95e97dc7dc604ee2a417de109e7e37832020-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-16529-6https://doaj.org/toc/2041-1723The 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.Alireza TaghizadehUlrik LeffersThomas G. PedersenKristian S. ThygesenNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Alireza Taghizadeh Ulrik Leffers Thomas G. Pedersen Kristian S. Thygesen A library of ab initio Raman spectra for automated identification of 2D materials
description	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.
format	article
author	Alireza Taghizadeh Ulrik Leffers Thomas G. Pedersen Kristian S. Thygesen
author_facet	Alireza Taghizadeh Ulrik Leffers Thomas G. Pedersen Kristian S. Thygesen
author_sort	Alireza Taghizadeh
title	A library of ab initio Raman spectra for automated identification of 2D materials
title_short	A library of ab initio Raman spectra for automated identification of 2D materials
title_full	A library of ab initio Raman spectra for automated identification of 2D materials
title_fullStr	A library of ab initio Raman spectra for automated identification of 2D materials
title_full_unstemmed	A library of ab initio Raman spectra for automated identification of 2D materials
title_sort	library of ab initio raman spectra for automated identification of 2d materials
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/95e97dc7dc604ee2a417de109e7e3783
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A library of ab initio Raman spectra for automated identification of 2D materials

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