Thermal conductivity of suspended few-layer MoS<sub>2</sub>

Aiyiti, Adili; Hu, Shiqian; Cheng-ru, Wang; Xi, Qing; Cheng, Zhaofang; Xia, Minggang; Ma, Yanling; Wu, Jianbo; Guo, Jie; Wang, Qilang; Zhou, Jun; Chen, Jie; Xu, Xiangfan; Li, Baowen

doi:10.1039/c7nr07522g

Cited by 73 publications

(63 citation statements)

References 51 publications

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“…This part was not included in the SW potentials. From here on, we only use the REBO-LJ potential and the efficient HNEMD method, focusing on comparisons with experiments [8][9][10][11][12][13][14][15][16][17][18] and results from BTE approach combined with DFT calculations [19,20].…”

Section: Comparison Among the Empirical Potentials And With Experimentioning

confidence: 99%

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Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Gabourie

Hashemi

et al. 2019

Phys. Rev. B

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Thermal properties of molybdenum disulfide (MoS2) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and thermoelectrics. Multiple empirical potentials have been developed for classical molecular dynamics (MD) simulations of this material, but it has been unclear which provides the most realistic results. Here, we calculate lattice thermal conductivity of singleand multi-layer pristine MoS2 by employing three different thermal transport MD methods: equilibrium, nonequilibrium, and homogeneous nonequilibrium ones. These methods allow us to verify the consistency of our results and also facilitate comparisons with previous works, where different schemes have been adopted. Our results using variants of the Stillinger-Weber potential are at odds with some previous ones and we analyze the possible origins of the discrepancies in detail. We show that, among the potentials considered here, the reactive empirical bond order (REBO) potential gives the most reasonable predictions of thermal transport properties as compared to experimental data. With the REBO potential, we further find that isotope scattering has only a small effect on thermal conduction in MoS2 and the in-plane thermal conductivity decreases with increasing layer number and saturates beyond about three layers. We identify the REBO potential as a transferable empirical potential for MD simulations of MoS2 which can be used to study thermal transport properties in more complicated situations such as in systems containing defects or engineered nanoscale features. This work establishes a firm foundation for understanding heat transport properties of MoS2 using MD simulations.

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Section: Comparison Among the Empirical Potentials And With Experimentioning

confidence: 99%

“…Thermal conductivity as a function of the number of layers for MoS2 at 300 K and zero pressure. Sources of reference data: Liu [9]; Zhu [10]; Jiang [11]; Sahoo [12]; Jo [13]; Yan [14]; Zhang [15]; Bae [16]; Yarali [17]; Aiyiti [18]; Gu [20].…”

Section: Comparison Among the Empirical Potentials And With Experimentioning

confidence: 99%

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Gabourie

Hashemi

et al. 2019

Phys. Rev. B

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“…Thermal contact resistance could not be directly measured in experiment, which is a significant issue that restricts the thermal bridge method . The R c can be expressed as: R tot = R s + R c , where R s = L / tWκ ; t , W , κ and L are the thickness, width, thermal conductivity and length of suspended samples, respectively . It is a common sense that the thermal conductivity of samples is independent with its length and width when the length and width of samples is larger than its phonon mean free path.…”

Section: The Length Width Thermal Conductivity Seebeck Coefficientmentioning

confidence: 99%

Thickness‐Dependent In‐Plane Thermal Conductivity and Enhanced Thermoelectric Performance in p‐Type ZrTe₅ Nanoribbons

Guo

Huang

et al. 2018

Physica Rapid Research Ltrs

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Topological materials attract enormous attention due to their unique physical properties and thermoelectric applications. ZrTe5, a semimetal material, is proposed to be a new topological material and shows interesting thickness‐dependent electrical transport properties. Here, the in‐plane thermal conductivity and power factor in exfoliated few‐layer ZrTe5 nanoribbons with different thickness measured using suspended thermal bridge method are reported. A nearly linearly thickness‐dependent thermal conductivity κ is observed where thicker nanoribbons present higher thermal conductivity in the temperature range of 100–300 K due to phonon‐boundary scattering. More interestingly, the room temperature figure of merit ZT of 140 nm‐thick ZrTe5 nanoribbon is five times higher than that in bulk ZrTe5, providing superior thermoelectric performance in thinner ZrTe5 nanoribbons and revealing the promising prospect of ZrTe5 nanoribbons as thermoelectric materials.

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“…To keep pace with the demand of continuous miniaturization of thermoelectric devices, recently much attention has been devoted to the development of 2D high‐efficiency TE materials with controllable thickness. [ 5–7 ] In general, the TE efficiency is characterized by the dimensionless figure of merit ZT = S 2 σT /(κ L + κ e ), where S , σ, T , κ L , and κ e are Seebeck coefficient, electrical conductivity, absolute temperature, lattice thermal conductivity and electronic thermal conductivity, respectively. Apparently, the high TE efficiency can be achieved by increasing the power factor (PF = S 2 σ) together with suppressing the sum of thermal conductivity (κ L + κ e ).…”

Section: Introductionmentioning

confidence: 99%

High ZT 2D Thermoelectrics by Design: Strong Interlayer Vibration and Complete Band‐Extrema Alignment

Zhang

Liu

Tao

et al. 2020

Adv Funct Materials

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The discovery of a record high figure of merit (ZT) of ≈2.6 associated with bulk SnSe has stimulated considerable enthusiasm in searching for 2D systems with similar high ZT. However, previously reported 2D thermoelectric (TE) materials generally possess very low ZT due to the high lattice thermal conductivity (κ L ) and/or small power factor (PF). Herein, a very high ZT (≈2.08) value associated with atomically thin 2D KAgSe nanosheet is reported, which also exhibits an unprecedented low intrinsic κ L (≈0.03 Wm −1 K −1 at 700 K for trilayer) and fairly large PF. The low κ L mainly stems from the high lattice anharmonicity induced by both the "interfacial shear slip" vibrations and the asymmetric "AgSe pair" vibrations from distorted AgSe 4 tetrahedrons. Meanwhile, the complete band-extrema alignment and coexistence of heavy and light bands result in an optimal Seebeck coefficient and electrical conductivity, thereby a large PF. This work suggests not only an alternative way to acquiring high lattice anharmonicity but also a highly competitive 2D TE candidate for wide applications.The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/adfm.202001200.devices, recently much attention has been devoted to the development of 2D highefficiency TE materials with controllable thickness. [5][6][7] In general, the TE efficiency is characterized by the dimensionless figure of merit ZT = S 2 σT/(κ L + κ e ), where S, σ, T, κ L , and κ e are Seebeck coefficient, electrical conductivity, absolute temperature, lattice thermal conductivity and electronic thermal conductivity, respectively. Apparently, the high TE efficiency can be achieved by increasing the power factor (PF = S 2 σ) together with suppressing the sum of thermal conductivity (κ L + κ e ).Currently, the TE efficiency can be improved by two approaches: i) Tuning effective mass to improve the electronic transport and ii) increasing phonon scattering to suppress the lattice thermal transport. [8][9][10][11] For a given carrier concentration, a large carrier effective mass (m*) contributes to a large S, and the m* is proportional to the band effective mass (m b *) according to m* = N V 2/3 m b *, where N V refers to the band degeneracy. [10,12] A large m b *, however, will reduce the carrier mobility μ since m b 1/ * 2 µ ∝ (2D systems). [13][14][15][16] Hence, to optimize S 2 σ, it is important to attain high N V and moderate m b * simultaneously. A high N V can be achieved either by mixing two types of low-symmetric compounds into a reconstructed highly symmetric structure or by alloying/doping to converge different bands in the Brillouin zone. [8,[17][18][19] For electronic bands at the band edge, a moderate m b * can be realized in principle through element doping or strain engineering. [20] However, in practice, many compounds have limited doping capability and are easily damaged by strain; and the crystal symmetry of the reconstructed structure is uncontrollable. Regarding increasing phonon scattering, intro...

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Thermal conductivity of suspended few-layer MoS₂

Cited by 73 publications

References 51 publications

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Thickness‐Dependent In‐Plane Thermal Conductivity and Enhanced Thermoelectric Performance in p‐Type ZrTe₅ Nanoribbons

High ZT 2D Thermoelectrics by Design: Strong Interlayer Vibration and Complete Band‐Extrema Alignment

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Thermal conductivity of suspended few-layer MoS2

Cited by 73 publications

References 51 publications

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Thickness‐Dependent In‐Plane Thermal Conductivity and Enhanced Thermoelectric Performance in p‐Type ZrTe5 Nanoribbons

High ZT 2D Thermoelectrics by Design: Strong Interlayer Vibration and Complete Band‐Extrema Alignment

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Thermal conductivity of suspended few-layer MoS₂

Thickness‐Dependent In‐Plane Thermal Conductivity and Enhanced Thermoelectric Performance in p‐Type ZrTe₅ Nanoribbons