Stacking Order Effects on the Electronic and Optical Properties of Graphene/Transition Metal Dichalcogenide Van der Waals Heterostructures

van der Waals heterostructures (vdWHs) can exhibit novel physical properties and a wide range of applications compared with monolayer two-dimensional (2D) materials. In this work, we investigate the electronic and optical properties of MoSTe/MoGe2N4 vdWH under two different configurations using the VASP software package based on density functional theory. The results show that Te4-MoSTe/MoGe2N4 vdWH is a semimetal, while S4-MoSTe/MoGe2N4 vdWH is a direct band gap semiconductor. Compared with the two monolayers, the absorption coefficient of MoSTe/MoGe2N4 vdWH increases significantly. In addition, the electronic structure and the absorption coefficient can be manipulated by applying biaxial strains and changing interlayer distances. These studies show that MoSTe/MoGe2N4 vdWH is an excellent candidate for high-performance optoelectronic devices.

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The role of Anderson’s rule in determining electronic, optical and transport properties of transition metal dichalcogenide heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05522j ◽

2018 ◽

Vol 20 (48) ◽

pp. 30351-30364 ◽

Cited By ~ 10

Author(s):

Ke Xu ◽

Yuanfeng Xu ◽

Hao Zhang ◽

Bo Peng ◽

Hezhu Shao ◽

...

Keyword(s):

Optical Properties ◽

Transition Metal ◽

Transport Properties ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenide ◽

First Principles Calculations

We have investigated the structure and electronic, mechanical, transport and optical properties of van der Waals transition metal dichalcogenide heterostructures using first-principles calculations.

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Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2019.01.060 ◽

2019 ◽

Vol 383 (13) ◽

pp. 1487-1492 ◽

Cited By ~ 21

Author(s):

Kai Ren ◽

Minglei Sun ◽

Yi Luo ◽

Sake Wang ◽

Yujing Xu ◽

...

Keyword(s):

Optical Properties ◽

Transition Metal ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Metal Dichalcogenides

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Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures

2D Materials ◽

10.1088/2053-1583/ac37a8 ◽

2021 ◽

Author(s):

Icaro Rodrigues Lavor ◽

Andrey Chaves ◽

Francois M Peeters ◽

Ben Van Duppen

Keyword(s):

Transition Metal ◽

Fermi Energy ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Transition Metal Dichalcogenide ◽

Phonon Coupling ◽

Van Der Waals Heterostructures ◽

Composition And Structure ◽

Metal Dichalcogenides ◽

Tunable Coupling

Abstract Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number.

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