Bandgap Engineering of Strained Monolayer and Bilayer MoS2

TL;DR

This study demonstrates how uniaxial tensile strain can effectively modify the phonon spectra and bandgap of monolayer and bilayer MoS2, revealing strain-induced electronic and optical property changes in 2D materials.

Contribution

It provides the first experimental and theoretical evidence of strain engineering of band structures in transition-metal dichalcogenide monolayers and bilayers.

Findings

Phonon softening observed with increased strain.

Optical band gap decreases linearly with strain (~45 meV/% for monolayer).

Strain induces a direct-to-indirect band gap transition at ~1.5% strain.

Abstract

We report the influence of uniaxial tensile mechanical strain in the range 0-2.2% on the phonon spectra and bandstructures of monolayer and bilayer molybdenum disulfide (MoS2) two-dimensional crystals. First, we employ Raman spectroscopy to observe phonon softening with increased strain, breaking the degeneracy in the E' Raman mode of MoS2, and extract a Gr\"uneisen parameter of ~1.06. Second, using photoluminescence spectroscopy we measure a decrease in the optical band gap of MoS2 that is roughly linear with strain, ~45 meV% strain for monolayer MoS2 and ~120 meV% strain for bilayer MoS2. Third, we observe a pronounced strain-induced decrease in the photoluminescence intensity of monolayer MoS2 that is indicative of the direct-to-indirect transition of the character of the optical band gap of this material at applied strain of ~1.5%, a value supported by first-principles calculations that include excitonic effects. These observations constitute the first demonstration of strain engineering the band structure in the emergent class of two-dimensional crystals, transition-metal dichalcogenides.