Materials properties of out-of-plane heterostructures of MoS${}_2$-WSe${}_2$ and WS${}_2$-MoSe${}_2$

Abstract

Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the transiti on metal dichalcogenides, specifically MoS${}_2$-WSe${}_2$ and WS${}_2$-MoSe${}_2$ were investigated. The heterostructures of MoS${}_2$-WSe${}_2$ and WS${}_2$-MoSe${}_2$ are found to be direct and ind irect band gap semiconductors, respectively. However, a direct band gap in the WS${}_2$-MoSe${}_2$ heterostructure can be achieved by applying compressive strain. Furthermore, the excitoni c peaks in both monolayer and bilayer heterostructures are calculated to understand the optical behavior of these systems. The suppression of the optical spectrum with respect to the c orresponding monolayers is due to interlayer charge transfer. The stability of the systems under study is confirmed by performing phonon spectrum calculations.

References in corpus (13)

• Atomically thin p-n junctions with van der Waals heterointerfaces
• Ultrafast Charge Transfer in Atomically Thin MoS2/WS2 Heterostructures
• Vertical Field Effect Transistor based on Graphene-WS2 Heterostructures for flexible and transparent electronics
• Observation of Long-Lived Interlayer Excitons in Monolayer MoSe2-WSe2 Heterostructures
• Nonvolatile Memory Cells Based on MoS2/Graphene Heterostructures
• Determination of band alignment in the single layer MoS2/WSe2 heterojunction
• Observation of interlayer phonon modes in van der Waals heterostructures
• Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption
• Ferromagnetic redshift of the optical gap in GdN
• Materials properties of out-of-plane heterostructures of MoS${}_2$-WSe${}_2$ and WS${}_2$-MoSe${}_2$
• Quantum spin Hall states in graphene interacting with WS${}_2$ or WSe${}_2$
• Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach
• The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations

Cited by in corpus (5)

• Materials properties of out-of-plane heterostructures of MoS${}_2$-WSe${}_2$ and WS${}_2$-MoSe${}_2$
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• First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding
• Two dimensional transition metal dichalcogenide based bilayer heterojunctions for efficient solar cells and photocatalytic applications
• Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures