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

摘要

Raman scattering processes, in which incident photons of polarization and frequency are scattered into and under emission (or absorption) of a phonon with frequency . Only zero momentum phonons contribute to first-order Raman processes but, for illustrative purposes, a finite momentum phonon is shown here. In a typical output spectrum, the Rayleigh (elastic), Stokes and anti-Stokes lines are observed. Given an experimental spectrum, the Raman library based on the open Computational 2D Materials Database (C2DB) can be used to tackle the inverse Raman problem, i.e. identifying the underlying material based on its Raman spectrum.