A Revisit to High Thermoelectric Performance of Single-layer MoS2

Jin, Ziliang; Liao, Quanwen; Fang, Haisheng; Liu, Zhichun; Liu, Wei; Ding, Zhi; Luo, Tengfei; Yang, Nuo

doi:10.1038/srep18342

Cited by 176 publications

(180 citation statements)

References 62 publications

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“…The EMD results by Jin et al [24] differ from our HNEMD results obtained with both the SW13 and the SW13E potentials. To resolve this discrepancy, we per- formed EMD simulations using both the GPUMD code and the LAMMPS code with these two potentials.…”

Section: A Hnemd Results For Single-layer Molybdenum Disulfidecontrasting

confidence: 99%

“…The large thermal conductivity values computed using the SW13 and SW16 potentials are clearly unphysical as compared to experimental data, while that computed using the REBO-LJ potential is very reasonable. Note that our HNEMD predictions using the SW potentials differ significantly from those from previous works [23][24][25][26]; see Table II. We give the detailed comparisons next.…”

Section: A Hnemd Results For Single-layer Molybdenum Disulfidecontrasting

confidence: 89%

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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: A Hnemd Results For Single-layer Molybdenum Disulfidecontrasting

confidence: 99%

Section: A Hnemd Results For Single-layer Molybdenum Disulfidecontrasting

confidence: 89%

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Gabourie

Hashemi

et al. 2019

Phys. Rev. B

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“…It is important to note that the Seebeck coefficients for both n-and p-type doped ZrSe 2 monolayers at a biaxial tensile strain of 7.5% are quite enlarged at room temperature, reaching a peak value of 725 mV K À1 at a hole concentration around 10 11 cm À2 . These enhanced values of S for a monolayer compare favorably with those reported for optimized MoS 2 18 and HfO 2 . 48 The trend of the Seebeck coefficient as a function of the strain is almost in accordance with the difference energy of D V (see Fig.…”

Section: Electronic Transport Propertiessupporting

confidence: 82%

Strain-induced thermoelectric performance enhancement of monolayer ZrSe₂

Qin

Ding

et al. 2017

RSC Adv.

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was previously predicted to be one kind of excellent thermoelectric material due to its low lattice thermal conductivity. Motivated by the recent proposal of enhancing thermoelectric performance via strain-induced electronic band degeneracy, we have performed first-principles calculations on the effect of biaxial tensile strain on the thermoelectric properties of monolayer ZrSe 2 combined with Boltzmann transport theory and deformation potential theory. The theoretical results demonstrate that the band degeneracy reaches its maximum at 7.5% strain, resulting in an increase of the Seebeck coefficient and, at the same time, a decrease of the lattice thermal conductivity. At this optimal strain, a two-fold increase of the figure of merit is obtained for an n-doped ZrSe 2 monolayer at room temperature.Moreover, the figures of merit for p-and n-type doping are much more balanced in the strain case compared with the unstrained one.

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“…Since temperature usually play a critical role in thermal transport, we further investigate the dependence of thermal conductivity on temperature. As shown in figure 2b, thermal conductivity of aNT is a little higher than that of zNT, with an approximate value of 16 Wm -1 K -1 obtained at room temperature, which is on the same order of magnitude as the results of single layer MoS2 [8,9]and aligned CNT-PE composites [22]. Thermal conductivity of both aNT and zNT decrease when temperature increases from 200 K to 400 K. Moreover, it is obvious that thermal conductivity decreases as ~T -1 , which is attributed to the enhancement of Umklapp phonon-phonon scattering at higher temperature.…”

Section: Resultsmentioning

confidence: 54%

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

Han

et al. 2019

International Journal of Heat and Mass Transfer

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Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal conductivity of SLMoS2 has been widely investigated recently, less studies focus on molybdenum disulfide nanotube (MoS2NT). Here, the comprehensive temperature, size and strain effect on thermal conductivity of MoS2NT are investigated. A chiralitydependent strain effect is identified in thermal conductivity of zigzag nanotube, in which the phonon group velocity can be significantly reduced by strain. Besides, results show that thermal conductivity has a ~T -1 and a ~L β relation with temperature from 200 to 400 K and length from 10 to 320 nm, respectively. This work not only provides feasible strategies to modulate the thermal conductivity of MoS2NT, but also offers useful insights into the fundamental mechanisms that govern the thermal conductivity, which can be used for the thermal management of low dimensional materials in optical, electronic and thermoelectrical devices.

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A Revisit to High Thermoelectric Performance of Single-layer MoS2

Cited by 176 publications

References 62 publications

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Strain-induced thermoelectric performance enhancement of monolayer ZrSe₂

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

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A Revisit to High Thermoelectric Performance of Single-layer MoS2

Cited by 176 publications

References 62 publications

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Thermal transport in MoS2 from molecular dynamics using different empirical potentials

Strain-induced thermoelectric performance enhancement of monolayer ZrSe2

Thermal conductivity of molybdenum disulfide nanotube from molecular dynamics simulations

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Strain-induced thermoelectric performance enhancement of monolayer ZrSe₂