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We investigate the size and edge roughness dependence on thermal conductivity of monolayer MoS 2 (MLMoS 2 ) by phonon Boltzmann transport equation combined with relaxation time approximation. The relative contribution of spectral phonons to thermal conductivity is explored, and we compared the characteristics of phonon transport with those in single layer graphene (SLG), which is a representative two-dimensional material. Quite different from SLG, because of the ultra-short intrinsic phonon mean free path, the thermal conductivity of MLMoS 2 ribbons is size and roughness insensitive. The LA phonons have the major contribution to thermal conductivity of MLMoS 2 , and the ZA phonons in MLMoS 2 have high relative contribution to thermal conductivity. The relative contribution to thermal conductivity from both high frequency and low frequency phonons in MLMoS 2 is lower than that in SLG. The underlying mechanism of these distinct characteristics results from the different phonon dispersions and anharmonic characteristic between MLMoS 2 and SLG. Very recently, the thermal conductivity of monolayer MoS 2 (MLMoS 2 ), one of the most stable layered transition metal dichalcogenides (TMD), has attracted numerous interest.1-7 Unlike graphene, MLMoS 2 is a semiconductor with a large bandgap, and hence, MLMoS 2 is regarded as a promising candidate for field effect transistor and optoelectronics device applications. 8,9 In electronic and energy device applications, highly efficient heat dissipation is critical for the device reliability and performance. On the other side, the large Seebeck coefficient 10 suggests potential applications of 2D MoS 2 as thermal energy harvesting and thermoelectric cooling. In thermoelectric application, low thermal conductivity is preferred. Although high power factor is also observed in graphene, the ultra-high thermal conductivity of graphene 11 offsets its advantages and limits application of graphene as efficient 2D thermoelectric materials. In contrast to the superior thermal conductivity of graphene, 11-14 the thermal conductivity of MLMoS 2 is low, which has been presented by theoretical analysis 1-4 and experimental measurements. 7While a number of studies have been performed, the knowledge of thermal conductivity of MoS 2 is still not enough and largely obscure. For instance, systematic investigations on various effects on thermal conductivity of graphene have been done, including impacts of isotopic doping, folding, grain boundary, vacancy, defects, surface functionalization, etc.14 In monolayer 2D sheet, there are three acoustic phonon polarization branches, which are transverseacoustic (TA), longitudinal-acoustic (LA), and out-of-plane acoustic (ZA) phonons. The frequency dependent contribution of different acoustic phonon modes to thermal conductivity of graphene has been widely addressed.12-14 The phonon mean free path (MFP) and the relative contribution of spectral phonons to thermal conductivity are crucial towards understanding and engineering the thermal conductivity of nanostru...

We theoretically investigate the phonon scattering by vacancies, including the impacts of missing mass and linkages () and the variation of the force constant of bonds associated with vacancies () by the bond-order-length-strength correlation mechanism. We find that in bulk crystals, the phonon scattering rate due to change of force constant is about three orders of magnitude lower than that due to missing mass and linkages . In contrast to the negligible in bulk materials, in two-dimensional materials can be 3–10 folds larger than . Incorporating this phonon scattering mechanism to the Boltzmann transport equation derives that the thermal conductivity of vacancy defective graphene is severely reduced even for very low vacancy density. High-frequency phonon contribution to thermal conductivity reduces substantially. Our findings are helpful not only to understand the severe suppression of thermal conductivity by vacancies, but also to manipulate thermal conductivity in two-dimensional materials by phononic engineering.

Two-dimensional (2D) topological insulators (TIs) with large band gaps are of great importance for the future applications of quantum spin Hall (QSH) effect. Employing ab initio electronic calculations we propose a novel type of 2D topological insulators, the monolayer (ML) low-buckled (LB) mercury telluride (HgTe) and mercury selenide (HgSe), with tunable band gap. We demonstrate that LB HgTe (HgSe) monolayers undergo a trivial insulator to topological insulator transition under in-plane tensile strain of 2.6% (3.1%) due to the combination of the strain and the spin orbital coupling (SOC) effects. Furthermore, the band gaps can be tuned up to large values (0.2 eV for HgTe and 0.05 eV for HgSe) by tensile strain, which far exceed those of current experimentally realized 2D quantum spin Hall insulators. Our results suggest a new type of material suitable for practical applications of 2D TI at room-temperature.

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The phonon transport property is a foundation of understanding a material and predicting the potential application in mirco/nano devices. In this paper, the thermal transport property of borophene is investigated by combining first-principle calculations and phonon Boltzmann transport equation. At room temperature, the lattice thermal conductivity of borophene is found to be about 14.34 W/mK (error is about 3%), which is much smaller than that of graphene (about 3500 W/mK). The contributions from different phonon modes are qualified, and some phonon modes with high frequency abnormally play critical role on the thermal transport of borophene. This is quite different from the traditional understanding that thermal transport is usually largely contributed by the low frequency acoustic phonon modes for most of suspended 2D materials. Detailed analysis further reveals that the scattering between the out-of-plane flexural acoustic mode (FA) and other modes likes FA + FA/TA/LA/OP ↔ TA/LA/OP is the predominant phonon process channel. Finally the vibrational characteristic of some typical phonon modes and mean free path distribution of different phonon modes are also presented in this work. Our results shed light on the fundamental phonon transport properties of borophene, and foreshow the potential application for thermal management community.

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