Nature Communications (Jun 2020)

A library of ab initio Raman spectra for automated identification of 2D materials

  • Alireza Taghizadeh,
  • Ulrik Leffers,
  • Thomas G. Pedersen,
  • Kristian S. Thygesen

DOI
https://doi.org/10.1038/s41467-020-16529-6
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 10

Abstract

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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.