Issue 10, 2014

First-principles Raman spectra of MoS2, WS2 and their heterostructures

Abstract

Raman spectra of MoS2, WS2, and their heterostructures are studied by density functional theory. We quantitatively reproduce existing experimental data and present evidence that the apparent discrepancy between intensity ratios observed experimentally can be explained by the high sensitivity of the Raman-active modes to laser polarization. Furthermore, MoS2/WS2 heterostructures up to four layers are considered in every possible combination and stacking order. Each heterostructure configuration possesses a unique Raman spectrum in both frequency and intensity that can be explained by changes in dielectric screening and interlayer interaction. The results establish a set of guidelines for the practical experimental identification of heterostructure configurations.

Graphical abstract: First-principles Raman spectra of MoS2, WS2 and their heterostructures

Supplementary files

Article information

Article type
Paper
Submitted
30 Dec 2013
Accepted
11 Feb 2014
First published
20 Feb 2014

Nanoscale, 2014,6, 5394-5401

First-principles Raman spectra of MoS2, WS2 and their heterostructures

L. Liang and V. Meunier, Nanoscale, 2014, 6, 5394 DOI: 10.1039/C3NR06906K

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