Electronic properties of MoS
                    <sub>2</sub>
                    sandwiched between graphene monolayers

Shao, Li; Chen, Guangde; Ye, Honggang; Wu, Yelong; Niu, Haibo; Zhu, Yun

doi:10.1209/0295-5075/106/47003

Cited by 13 publications

(15 citation statements)

References 35 publications

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“…The resulting prediction of a high ZT, combined with ease of fabrication and a cheap and plentiful global supply, suggest that these van der Waals heterostructures have high potential for future thermoelectric power generation. is consistent with other calculations [40].…”

Section: Introductionsupporting

confidence: 94%

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS ₂ van der Waals heterostructures

2016

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Abstract. The thermoelectric figures of merit of pristine two-dimensional materials are predicted to be significantly less than unity, making them uncompetitive as thermoelectric materials. Here we elucidate a new strategy that overcomes this limitation by creating multi-layer nanoribbons of two different materials and allowing thermal and electrical currents to flow perpendicular to their planes. To demonstrate this enhancement of thermoelectric efficiency ZT, we analyse the thermoelectric performance of monolayer molybdenum disulphide (MoS 2 ) sandwiched between two graphene monolayers and demonstrate that the cross-plane (CP) ZT is significantly enhanced compared with the pristine parent materials. For the parent monolayer of MoS 2 , we find that ZT can be as high as approximately 0.3, whereas monolayer graphene has a negligibly small ZT. In contrast for the graphene/MoS 2 /graphene heterostructure, we find that the CP ZT can be as large as 2.8. One contribution to this enhancement is a reduction of the thermal conductance of the van der Waals heterostructure compared with the parent materials, caused by a combination of boundary scattering at the MoS 2 /graphene interface which suppresses the phonons transmission and the lower Debye frequency of monolayer MoS 2 , which filters phonons from the monolayer graphene. A second contribution is an increase in the electrical conductance and Seebeck coefficient associated with molybdenum atoms at the edges of the nanoribbons.

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Section: Introductionsupporting

confidence: 94%

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS ₂ van der Waals heterostructures

2016

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“…These values are obtained by conducting MD simulations and agree well with those obtained by the rst-principles calculations. 37,38 To model the GE-MoS 2 bilayer heterostructure, the GE layer is deposited on the MoS 2 layer, as illustrated in Fig. 1.…”

Section: Modelingmentioning

confidence: 99%

“…Reportedly, the packing pattern of GE and MoS 2 describes their relative in-plane position and has a negligible effect on the structural stability and physical properties of their heterostructures. 38 Therefore, this work does not take into account the packing pattern effect.…”

Section: Modelingmentioning

confidence: 99%

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Thermal transport in a graphene–MoS₂ bilayer heterostructure: a molecular dynamics study

et al. 2015

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With the availability of various types of two-dimensional materials such as graphene (GE) and MoS 2 , intensive efforts have been devoted to their van der Waals heterostructures obtained by vertically stacking them together for novel functionalities and applications. The thermal transport behavior of these heterostructures plays a pivotal role in determining their functional performance. This work studies the thermal transport in a GE-MoS 2 bilayer heterostructure via molecular dynamics simulation. It is found that the in-plane thermal conductivity l B of the GE-MoS 2 bilayer can be approximated by that of an isolated monolayer GE. The l B of an infinitely long GE-MoS 2 bilayer is calculated to be 1037 W m À1 K À1 , while its out-of-plane interface thermal conductance G is obtained as 5.81 MW m À2 K À1 . The increase in the interface coupling strengths can dramatically increase G but has little effect on l B . On the other hand, G also increases with temperature because of the enhanced phonon coupling between GE and MoS 2 . This study is helpful for understanding the interface thermal transport behaviors of novel van der Waals heterostructures and could provide guidance for optimal design and control of their thermal properties.

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“…Hence, the heat dissipation challenge in the GE/MoS 2 bilayer structure can be even more severe and thus should be studied. that is defined as the nearest C-S distance along the out-of-plane Z direction is set to be 3.32 Å, according to the previous first-principles calculations [144,185]. The length of the bilayer system is set as 2L, while its width is fixed at ~5 nm.…”

Section: Ge/mos 2 Bilayer Heterostructuresmentioning

confidence: 99%

Thermal properties of two-dimensional nanomaterials

Liu¹

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Two-dimensional (2D) nanomaterials have attracted intensive interest in the past decades owing to their superior properties and prospective applications in nanodevices. Recently, there is an increasing demand for understanding the thermal properties of these nanomaterials. This demand is driven by the fact that thermal dissipation at the nanoscale has become a crucial issue because of the ever continuing miniaturization of nanodevices. In addition, thermal transport in nanomaterials has revealed many unique phenomena, of which the understanding would lead to novel nanotechnologies in thermal management. Most of these unique phenomena are related to an important characteristic of nanomaterial: their properties highly depend on their atomic structures which are often inevitably altered by chemical functionalization, strain and presence of structural interruptions induced during fabrication or application. Hence, this PhD study has been devoted to studying the thermal properties of 2D nanomaterials and understanding the structural alteration effects through the method of non-equilibrium molecular dynamics simulation. Three representative types of such 2D nanomaterials, namely, graphene (GE), silicene (SE) and MoS 2 have been investigated. As one of the important chemical functionalization methods, hydrogenation has been widely used to tune the properties of nanomaterials and obtain their derivative counterparts. The simulation results have revealed that the thermal conductivity of hydrogenated GE is much lower than that of pristine GE and highly depends on both the hydrogen coverage and hydrogenation pattern. The two distinct mechanisms of phononinterface and phonon-phonon scatterings were identified to be responsible for the low

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Electronic properties of MoS ₂ sandwiched between graphene monolayers

Cited by 13 publications

References 35 publications

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS ₂ van der Waals heterostructures

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS ₂ van der Waals heterostructures

Thermal transport in a graphene–MoS₂ bilayer heterostructure: a molecular dynamics study

Thermal properties of two-dimensional nanomaterials

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Electronic properties of MoS 2 sandwiched between graphene monolayers

Cited by 13 publications

References 35 publications

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS 2 van der Waals heterostructures

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS 2 van der Waals heterostructures

Thermal transport in a graphene–MoS2 bilayer heterostructure: a molecular dynamics study

Thermal properties of two-dimensional nanomaterials

Contact Info

Product

Resources

About

Electronic properties of MoS ₂ sandwiched between graphene monolayers

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS ₂ van der Waals heterostructures

Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS ₂ van der Waals heterostructures

Thermal transport in a graphene–MoS₂ bilayer heterostructure: a molecular dynamics study