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

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

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Jan 28, 2020
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Received Date: 24th January 20

Raman spectroscopy is frequently used to identify composition, structure and layer thickness of two-dimensional (2D) materials. Here, we describe an efficient first-principles workflow for calculating Raman spectra of solids and molecules within third-order perturbation theory. The method is used to obtain the Raman spectra of 733 different 2D crystals selected as the most stable materials from the computational 2D materials database (C2DB). The calculations are based on an efficient density functional theory (DFT) implementation employing a localized atomic orbital (LCAO) basis set. We benchmark the computational scheme against available experimental data and present several examples from the database including the evolution of Raman spectra from MoSe2 over MoSSe to MoS2. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS2 (H-phase) and WTe2 (T’-phase). The Raman spectra of all materials at three commonly used laser excitation frequencies and nine polarization configurations are freely available from the C2DB where they can be browsed or downloaded as data files. Our work provides a comprehensive and easily accessible library of ab initio Raman spectra and should be a valuable information source for both theoreticians and experimentalists in the field of 2D materials.

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This is an abstract of a preprint hosted on an independent third party site. It has not been peer reviewed but is currently under consideration at Nature Communications.

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