Effects of Hexagonal Boron Nitride Encapsulation on the Electronic Structure of Few-layer MoS${}_2$

Abstract

The hexagonal boron nitride (hBN) encapsulation has been widely used in the electronics applications of 2D materials to improve device performance by protecting 2D materials against contamination and degradation. It is often assumed that hBN layers as a dielectric would not affect the electronic structure of encapsulated 2D materials. Here we studied few-layer MoS${}_2$ encapsulated in hBN flakes by using a combination of theoretical and experimental Raman spectroscopy. We found that after the encapsulation the out-of-plane A${}_{1g}$ mode is upshifted, while the in-plane E${}_{2g}^1$ mode is downshifted. The measured downshift of the E${}_{2g}^1$ mode does not decrease with increasing the thickness of MoS${}_2$, which can be attributed to tensile strains in bilayer and trilayer MoS${}_2$ caused by the typical experimental process of the hBN encapsulation. We estimated the strain magnitude and found that the induced strain may cause the K-Q crossover in the conduction band of few-layer MoS${}_2$, so greatly modifies its electronic properties as an n-type semiconductor. Our study suggests that the hBN encapsulation should be used with caution, as it may affect the electronic properties of encapsulated few-layer 2D materials.

Accepted by J. Phys. Chem. C, 18 pages and 5 figures

References in corpus (4)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Anomalous Lattice Vibrations of Single and Few-Layer MoS2
• Symmetry-dependent phonon renormalization in monolayer MoS2 transistor
• Unfolding spinor wavefunctions and expectation values of general operators: Introducing the unfolding-density operator

Cited by in corpus (4)

• Anharmonicity in Raman-active phonon modes in atomically thin MoS${}_2$
• Very High Interfacial Thermal Conductance in Fully hBN-Encapsulated MoS2 van der Waals Heterostructure
• Investigating the role of Cu foil orientation in the growth of large BN films synthesized by reactive RF magnetron sputtering
• Heteroepitaxial growth of high optical quality, wafer-scale van der Waals heterostrucutres