Anomalous frequency trends in MoS2 thin films attributed to surface effects

Xin Luo, Yanyuan Zhao, Jun Zhang, Qihua Xiong, Su Ying Quek

Research output: Journal article publicationJournal articleAcademic researchpeer-review

85 Citations (Scopus)

Abstract

The layered dichalcogenide MoS2 has many unique physical properties in low dimensions. Recent experimental Raman spectroscopies report an anomalous blue shift of the in-plane E2g1 mode with decreasing thickness, a trend that is not understood. Here, we combine experimental Raman scattering and theoretical studies to clarify and explain this trend. Special attention is given to understanding the surface effect on Raman frequencies by using a force constants model based on first-principles calculations. Surface effects refer to the larger Mo-S force constants at the surface of thin film MoS2, which results from a loss of neighbours in adjacent MoS2 layers. Without surface effects, the frequencies of both out-of-plane A1g and in-plane E2g1 modes decrease with decreasing thickness. However, the E2g1 mode blue shifts while the A1g mode red shifts once the surface effect is included, in agreement with the experiment. Our results show that competition between the thickness effect and the surface effect determines the mechanical properties of two-dimensional MoS2, which we believe applies to other layered materials.
Original languageEnglish
Article number075320
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number7
DOIs
Publication statusPublished - 28 Aug 2013
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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