Ontology highlight
ABSTRACT:
SUBMITTER: Taghizadeh A
PROVIDER: S-EPMC7296020 | biostudies-literature | 2020 Jun
REPOSITORIES: biostudies-literature
Nature communications 20200615 1
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the Computational 2D Materials Database (C2DB). We benchmark the computational scheme against av ...[more]