Tuning the lattice thermal conductivity of bilayer penta-graphene by interlayer twisting

Chen, Yanyan; Zhang, Chenxin; Sun, Jie; Ni, Dongyuan; Zhang, Cunzhi; Wang, Qian

doi:10.1016/j.apsusc.2023.157718

Cited by 6 publications

(2 citation statements)

References 58 publications

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“…In the case of twisted systems, Sun et al established a moment tensor potential (MTP) for the layered Bi 2 O 2 Se with twist angle of 36.87 • , and found that the out-of-plane κ L is reduced by 83% at 300 K as compared with that of untwisted structure [29]. By adopting the anharmonic IFCs extracted from a force constants potential (FCP), Chen et al investigated the effect of twisting on the phonon transport properties of bilayer penta-graphene [30]. It should be noted that, although the κ L of several twisted systems have been predicted in the above-mentioned works, they are however limited to a specific twist angle.…”

Section: Introductionmentioning

confidence: 99%

Tuning the lattice thermal conductivity of Janus SnSSe by interlayer twisting: a machine-learning-based study

Luo,

Cao,

et al. 2024

New J. Phys.

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Twisted two-dimensional materials have recently attracted tremendous interest owing to their unique structures and fantastic electronic properties. However, the effect of interlayer twisting on the phonon transport properties is less known, especially for the twist-angle-dependent lattice thermal conductivity (κL). Using the emerging Janus SnSSe bilayer as a prototypical example, we develop an accurate machine learning potential, which is adopted to efficiently predict the κL at a series of twist angles via iterative solution of the Boltzmann transport equation. It is found that the κL exhibits a distinct non-monotonous dependence on the twist angle, which can be traced back to the bonding heterogeneity between high-symmetry stacking regions inside the moiré unit cell. In contrast to the general belief, the optical phonons make a major contribution toward the κL of the twisted structures. Moreover, we demonstrate that four-phonon scattering can significantly reduce the κL of SnSSe bilayer at higher temperatures, which becomes more pronounced by interlayer twisting. Our work not only highlights the strong predictive power of machine learning potential, but also offers new insights into the design of thermal smart materials with tunable κL.

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Section: Introductionmentioning

confidence: 99%

Tuning the lattice thermal conductivity of Janus SnSSe by interlayer twisting: a machine-learning-based study

Luo,

Cao,

et al. 2024

New J. Phys.

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“…It is recognized that novel properties are buried in the pentagon-based lattice of penta-graphene. , Currently over 130 pentagon-based two-dimensional (2D) materials have been theoretically designed, and some of them have been synthesized after the predictions, , including penta-PdSe 2 , , penta-PdS 2 , and penta-NiN 2 . These 2D sheets show intriguing properties and promising applications in auxetics, , nonlinear optics, , piezoelectricity, − thermal transport, − thermoelectricity, , photodetectors, photodiodes and gas sensors . It is interesting to notice that all of the pentagon-based 2D materials exclusively feature the type-2 and type-4 tiling patterns among the 15 known pentagonal tilings that tile the Euclidean plane with no gaps or overlaps by using identical copies of a pentagonal motif.…”

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confidence: 99%

Type-1 Pentagonal Tiling Realized in 2D Penta-SrP₂ Sheet

Shen,

Zhang,

Wang

2023

J. Phys. Chem. Lett.

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According to the systematic classification of pentagon-based two-dimensional (2D) materials [Phys. Rep. 2022, 964, 1], only type-2 and type-4 out of the 15 pentagonal tiling patterns have been realized in 2D materials so far. Here, we propose the first stable pentagon-based 2D material characterized by the type-1 pentagonal tiling pattern named penta-SrP 2 . We find that penta-SrP 2 is not only thermally and mechanically stable but also dynamically stable when the temperature is above 200 K derived from the calculations by taking both phonon renormalization and thermal expansion into consideration. Moreover, the penta-SrP 2 sheet is semiconducting with an indirect band gap of 0.96 eV. These findings expand the family of pentagonbased 2D materials in morphology and provide a new perspective to explore the dynamical stability of high-temperature phases.

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Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet

Hussain,

Zhang,

Hou

et al. 2024

Advcd Theory and Sims

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Inspired by the experimental synthesis of bulk HgO2 with the potential of exfoliation to form a penta‐HgO2 sheet composed entirely of pentagonal motifs, a detailed theoretical study on the lattice thermal conductivity by using first‐principles calculations combined with the unified theory of thermal transport is performed. It is found that the penta‐HgO2 sheet is semiconducting with an indirect bandgap of 1.18 eV and possesses a low lattice thermal conductivity of 2.07 W m−1 K−1 (3.28 W m−1 K−1) along the x (y)‐direction at 300 K. More interestingly, the variation of its thermal conductivity with temperature is non‐monotonic, different from most cases. The phonon dispersion, phonon scattering, and phonon coherence is further systematically investigated to understand the underlying physics. This results suggest that the strong intrinsic anharmonicity resulting from its unique atomic configuration with the buckled structure and the heavy element of Hg leads to a high scattering rate, resulting in the ultralow particle‐like thermal transport of 0.20 W m−1 K−1 (0.01 W m−1 K−1) in the x (y)‐direction, while the narrow average frequency interval and strong phonon linewidth are responsible for the dominant coherent thermal transport and non‐monotonic variation of the low lattice thermal conductivity of the penta‐HgO2 sheet.

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Tuning the lattice thermal conductivity of bilayer penta-graphene by interlayer twisting

Cited by 6 publications

References 58 publications

Tuning the lattice thermal conductivity of Janus SnSSe by interlayer twisting: a machine-learning-based study

Tuning the lattice thermal conductivity of Janus SnSSe by interlayer twisting: a machine-learning-based study

Type-1 Pentagonal Tiling Realized in 2D Penta-SrP₂ Sheet

Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet

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Tuning the lattice thermal conductivity of bilayer penta-graphene by interlayer twisting

Cited by 6 publications

References 58 publications

Tuning the lattice thermal conductivity of Janus SnSSe by interlayer twisting: a machine-learning-based study

Tuning the lattice thermal conductivity of Janus SnSSe by interlayer twisting: a machine-learning-based study

Type-1 Pentagonal Tiling Realized in 2D Penta-SrP2 Sheet

Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO2 Sheet

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Type-1 Pentagonal Tiling Realized in 2D Penta-SrP₂ Sheet

Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO₂ Sheet