Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction

Liu, Sen; Chang, Zheng; Zhang, Xiaoliang; Yuan, Kunpeng; Gao, Yufei; Tang, Dawei

doi:10.1007/s12598-023-02301-4

Cited by 9 publications

(5 citation statements)

References 57 publications

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“…23 Generally, reducing the dimensionality of materials can significantly decrease the average phonon free path and enhance phonon interface scattering, thus limiting their thermal transport performance. 24,25 For example, the κ l of bulk SnS 2 is 8.2 W/mK, 26 while it decreases to 6.41 W/mK by reducing its dimensionality at room temperature. 27 After converting three-dimensional Bi 2 O 2 Se to two-dimensional, its κ l directly decreases by about three times (from 2.4 to 0.75 W/mK) at room temperature.…”

Section: Introductionmentioning

confidence: 99%

“…The important strategy to decrease the κ l of materials is by reducing their dimensionality . Generally, reducing the dimensionality of materials can significantly decrease the average phonon free path and enhance phonon interface scattering, thus limiting their thermal transport performance. , For example, the κ l of bulk SnS 2 is 8.2 W/mK, while it decreases to 6.41 W/mK by reducing its dimensionality at room temperature . After converting three-dimensional Bi 2 O 2 Se to two-dimensional, its κ l directly decreases by about three times (from 2.4 to 0.75 W/mK) at room temperature. , Meanwhile, researchers employ various strategies to decrease the κ l of two-dimensional materials, such as size effects, isotope effects, defect effects, , strain effects, − and doping. , Especially, the element substitution is a common strategy to reduce the κ l of two-dimensional materials.…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag₆X₂ (X = S, Se, Te)

He,

Wei,

Gan

et al. 2024

J. Phys. Chem. C

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Cluster substitution is a novel strategy for optimizing the physical and chemical properties of functional materials, but it is not fully understood in related fields, especially in the fields of thermoelectricity and engineering of thermal management. The monolayer 1T-Ag 6 X 2 (X = S, Se, Te) is obtained by substituting the transition metal atoms in traditional twodimensional transition metal sulfides (TMDs) with octahedral cluster Ag 6 . The phonon dispersion curves and ab initio molecular dynamics (AIMD) results show that monolayers 1T-Ag 6 S 2 and 1T-Ag 6 Se 2 have reliable stability. Therefore, the thermal transport performance of monolayers 1T-Ag 6 S 2 and 1T-Ag 6 Se 2 is studied systematically based on first principles. The results show that monolayers 1T-Ag 6 S 2 and 1T-Ag 6 Se 2 both have extremely low lattice thermal conductivity κ l , 0.27 and 0.30 W/mK at room temperature, respectively, which are much lower than those of twodimensional 1T-MX 2 and other two-dimensional materials. This is because, after the introduction of Ag 6 clusters, monolayers 1T-Ag 6 S 2 and 1T-Ag 6 Se 2 have more complex structures than traditional TMDs, with more tortuous phonon paths and greater phonon anharmonicity. It is also interesting to note that the contribution of optical and acoustic phonon modes to the total κ l of monolayers 1T-Ag 6 S 2 and 1T-Ag 6 Se 2 is similar (usually, the κ l of most two-dimensional materials is dominated by the acoustic component), which makes a reasonable explanation for the extremely low κ l of these two materials. In this study, we further understand the important role of cluster substitution in regulating the thermal transport properties of two-dimensional materials and provide research ideas for designing new two-dimensional materials with low κ l .

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag₆X₂ (X = S, Se, Te)

He,

Wei,

Gan

et al. 2024

J. Phys. Chem. C

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“…The thermal transport properties of materials are of significant importance for the thermal management of semiconductors and enhancing thermoelectric properties. Owing to the unique properties of two-dimensional (2D) materials and advancements in nanotechnology, the focus of finding thermoelectric materials has shifted from 3D materials to 2D materials. − Some researchers adjusted thermal transport properties of 2D materials by introducing Rashba spin splitting design, substrate effect, vacancy defect, doping, − high pressure, annealing in different conditions, depositing vacuum sublimation, applying electric fields, etc. Graphene has opened up a wave of research on 2D materials, naturally stimulating research on its thermoelectric applications.…”

Section: Introductionmentioning

confidence: 99%

The Enormous and Distinctive Role of Four-Phonon Scattering in the Thermal Transport Characteristic of Pentagonal Structures

Tian,

Gao,

Yang

et al. 2024

J. Phys. Chem. C

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In this paper, the thermal transport characteristics of penta-CN 2 and -BCN, which can be seen as the analogues of penta-graphene, are systematically studied by first-principles calculation and solving the phonon Boltzmann transport equation. The results reveal that, in contrast to the traditional twodimensional materials, the three-phonon scattering process is insufficient to adequately characterize the thermal transport mechanisms of the above two materials, and the four-phonon scattering process has an enormous impact on their thermal transport processes. The thermal conductivity of penta-CN 2 at room temperature is reduced by 44.1% after considering fourphonon scattering, and that of penta-BCN is dropped by 60.0% in the same case. Combining with phonon analysis, it can be found that four-phonon scattering mainly affects the phonons in the ZA branch, which is mainly due to the extremely isolated distribution of the ZA branch. Further, it can also be noticed that the number of the phonon scattering channel involved in the redistribution process is significantly higher than those of the other two fourphonon scattering processes, i.e., splitting and recombination processes, and even reaches the level of the three-phonon scattering processes. Under the influence of the above factors, the four-phonon scattering process plays an extremely important role in the thermal transport properties of penta-CN 2 and -BCN. Considering that the dispersion curves of the two structures do not have an obvious phonon bandgap, we can notice that the impact mechanism of four-phonon scattering in penta-CN 2 and -BCN is significantly different from those of other structures, which are also greatly affected by four-phonon scattering, e.g., BAs. The results in this work provide strong theoretical support for expanding the application of penta-structures and four-phonon scattering processes in the field of nanoscale heat transfer.

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“…2 They can be obtained by selectively etching the A-layer from the three-dimensional MAX phase through chemical etching. The unique structure and outstanding performance of MXenes have positioned them as a focal point in contemporary materials research due to their broad application domains and their exceptional properties have made them stand out in various fields, including energy storage, 3 biotechnology, 4 catalysis, 5 electromagnetic shielding, 6 and flexible electronic devices. 7…”

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confidence: 99%

Janus MXene nanosheets with a strain-induced reversible magnetic state transition for storing information without electricity

Zhang,

Wang,

Beshiwork

et al. 2024

Chem. Commun.

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Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction

Cited by 9 publications

References 57 publications

First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag₆X₂ (X = S, Se, Te)

First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag₆X₂ (X = S, Se, Te)

The Enormous and Distinctive Role of Four-Phonon Scattering in the Thermal Transport Characteristic of Pentagonal Structures

Janus MXene nanosheets with a strain-induced reversible magnetic state transition for storing information without electricity

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Phonon thermal transport properties of XB2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction

Cited by 9 publications

References 57 publications

First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag6X2 (X = S, Se, Te)

First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag6X2 (X = S, Se, Te)

The Enormous and Distinctive Role of Four-Phonon Scattering in the Thermal Transport Characteristic of Pentagonal Structures

Janus MXene nanosheets with a strain-induced reversible magnetic state transition for storing information without electricity

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First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag₆X₂ (X = S, Se, Te)

First-Principles Study on the Thermal Transport Properties of Monolayer 1T-Ag₆X₂ (X = S, Se, Te)