High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials

Area of Science:

• Materials Science
• Computational Physics
• Spectroscopy

Background:

• Raman spectra are crucial for understanding the atomic structure of two-dimensional (2D) materials.
• Characterizing 2D materials requires efficient methods to link their structure to spectral properties.

Purpose of the Study:

• To establish an automated computational workflow for calculating Raman spectra of 2D materials.
• To create a comprehensive data repository of Raman spectra for a large number of 2D materials.

Main Methods:

• Employed all-electron density functional perturbation theory (DFPT) for accurate calculations.
• Developed an automated workflow to streamline the Raman spectra computation process.

Main Results:

• Successfully calculated Raman spectra for 3504 distinct 2D materials.
• The workflow establishes a direct correlation between atomic structure and spectral features.
• Generated data is stored in a publicly accessible data repository.

Conclusions:

• The automated workflow provides an efficient and accurate method for characterizing 2D materials via Raman spectroscopy.
• The created data repository serves as a valuable resource for the scientific community studying 2D materials.