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
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Acceso en línea:https://doaj.org/article/95e97dc7dc604ee2a417de109e7e3783
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