Unexpected anisotropy of (14,14,14)-Graphyne: A comprehensive study on the thermal transport properties of graphyne based nanomaterials

Gao, Yufei; Zhang, Xiaoliang; Tang, Dawei; Hu, Ming

doi:10.1016/j.carbon.2018.11.017

Cited by 25 publications

(7 citation statements)

References 96 publications

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“…Combining with the equation of ZT, it can be noticed that high S, high σ , and low κ are preferred to improve ZT. [10] Furthermore, anisotropic single-layer crystals [11] are also supposed to have high ZT [12] comparing with bulk crystals. Nevertheless, the occurrence is not noticeable in the 2D WX 2 (X = S, Se) crystals.…”

Section: Introductionmentioning

confidence: 99%

First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures*

et al. 2021

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The van der Waals (vdW) heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators. Here, by using the first-principles calculations and the phonon Boltzmann transport equation (BTE), we studied the phonon transport properties of WS2/WSe2 bilayer heterostructures (WS2/WSe2-BHs). The lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals at room temperature (RT) was 62.98 W/mK, which was clearly lower than the average lattice thermal conductivity of WS2 and WSe2 single layers. Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling, mainly dominating the lattice thermal conductivity. Further, we also noticed that the phonon mean free path (MFP) of the WS2/WSe2-BHs (233 nm) was remarkably attenuated by the free-standing monolayer WS2 (526 nm) and WSe2 (1720 nm), leading to a small significant size effect of the WS2/WSe2-BHs. Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.

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Section: Introductionmentioning

confidence: 99%

First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures*

et al. 2021

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“…Vibrational density of state (VDOS) can describe the distribution of phonons in the whole frequency range and can be calculated by taking Fourier transform on the autocorrelation function of atomic velocity, whose specific expression can be seen in ref. [80]. Combining with the above calculations, the concrete distributed and localized information of the three stages is shown in Figure 4c–j.…”

Section: Resultsmentioning

confidence: 71%

Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous Li_xS (x = 0–2) Batteries

Gao

Fan

Zhou

et al. 2023

Adv Funct Materials

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Thermal transport in amorphous lithium‐sulfur (a‐LixS) is systematically investigated using molecular dynamics and the contributions from different types of heat carriers are quantitatively evaluated. In general, the thermal conductivity (TC) of a‐LixS changes largely by varying the concentration (x) of Li ions in a‐LixS. Interestingly, the TC of a‐LixS shows three distinct regimes of dependence on Li concentration. For low Li concentration (x = 0.4–1.2), the TC grows slowly, followed by a rapid increase in TC for medium Li concentration (x = 1.2–1.6), where the growth rate is three times that of the first regime, and finally, the TC is independent of Li concentration (x = 1.6–2.0). The TC enhancement in the first and second regimes is mainly attributed to propagating and non‐propagating vibrational modes in a‐LixS, respectively. In contrast, the stable thermal transport regime is governed by the competition between propagating and non‐propagating phonons. These investigations provide quantitative TC data of various polysulfides for shuttling analysis, and a fundamental understanding of the thermal transport mechanism of complex a‐LixS structures, which is beneficial for the rational design of thermal management of Li‐S batteries.

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“…14 Gao et al studied the thermal conductivity of various graphyne systems and the anisotropy in transport property of 14,14,14-graphyne. 15 Qi and co-workers showed higher ZT (Figure of merit) for 14,14,18-graphyne than most of the other graphynes and it can be used as a very good thermoelectric material. 16 Mortazavi et al performed detailed first-principle calculations on various substituted graphyne and graphdiyne systems (N, B, P, Al, As, Ga) for their mechanical, optical and electronic properties.…”

Section: Introductionmentioning

confidence: 99%

Biaxial negative thermal expansion in carbon nets – graphyne and derivatives

Mondal

Datta

2023

Phys. Chem. Chem. Phys.

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Unexpected anisotropy of (14,14,14)-Graphyne: A comprehensive study on the thermal transport properties of graphyne based nanomaterials

Cited by 25 publications

References 96 publications

First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures*

First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures*

Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous Li_xS (x = 0–2) Batteries

Biaxial negative thermal expansion in carbon nets – graphyne and derivatives

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Unexpected anisotropy of (14,14,14)-Graphyne: A comprehensive study on the thermal transport properties of graphyne based nanomaterials

Cited by 25 publications

References 96 publications

First-principles analysis of phonon thermal transport properties of two-dimensional WS2/WSe2 heterostructures*

First-principles analysis of phonon thermal transport properties of two-dimensional WS2/WSe2 heterostructures*

Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous LixS (x = 0–2) Batteries

Biaxial negative thermal expansion in carbon nets – graphyne and derivatives

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First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures*

First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures*

Competing Heat Carriers Leading to Distinctive Cation Concentration Dependent Thermal Conductivity of Amorphous Li_xS (x = 0–2) Batteries