The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Yuan, Guotao; Ouyang, Yulou; Tan, Rui; Yao, Yongsheng; Zeng, Yujia; Tang, Zhenkun; Zhang, Zhongwei; Chen, Jie

doi:10.1063/5.0201047

Cited by 5 publications

(2 citation statements)

References 50 publications

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“…Moreover, the accuracy of MD results depends crucially on the empirical force field used in the simulation, in which the transferability of empirical potentials is a critical issue [150]. Fortunately, the development of machine learning potentials in recent years offers the remedy for this problem, which can provide the accurate predictions comparable to the firstprinciple calculations [151][152][153][154].…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Phonon mode at interface and its impact on interfacial thermal transport

Shan,

Zhang,

Volz

et al. 2024

J. Phys.: Condens. Matter

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Due to the minimization and integration of micro/nano-devices, the high density of interfaces becomes a significant challenge in various applications. Phonon modes at interface resulting from the mismatch between inhomogeneous functional counterparts are crucial for interfacial thermal transport and overall thermal management of micro/nano-devices, making it a topic of great research interest recently. Here, we comprehensively review the recent advances on the theoretical and experimental investigations of interfacial phonon mode and its impact on interfacial thermal transport. Firstly, we summarize the recent progresses of the theoretical and experimental characterization of interfacial phonon modes at various interfaces, along with the overview of the development of diverse methodologies. Then, the impact of interfacial phonon modes on interfacial thermal transport process are discussed from the normal modal decomposition and inelastic scattering mechanisms. Meanwhile, we examine various factors influencing the interfacial phonon modes and interfacial thermal transport, including temperature, interface roughness, interfacial mass gradient, interfacial disorder, and so on. Finally, an outlook is provided for future studies. This review provides a fundamental understanding of interfacial phonon modes and its impact on interfacial thermal transport, which would be beneficial for the exploration and optimization of thermal management in various micro/nano-devices with high density interfaces.

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Section: Molecular Dynamicsmentioning

confidence: 99%

Phonon mode at interface and its impact on interfacial thermal transport

Shan,

Zhang,

Volz

et al. 2024

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

show abstract

“…With the rapid discovery of new 2D materials and the increasing number of papers on the phonon and thermal properties of 2D materials [22], people hope to have a comprehensive understanding of the latest developments in this field. Yuan et al [23] emphasized the complex relationship between atomic mass, bonding characteristics, and thermal performance through their analysis of Janus XBAlY (X = Se, S, Te, Y = S, Se, O, X ̸ = Y) monolayers. Ding et al [24] by exploring topological phonons, have opened up new avenues for understanding and controlling thermal transport properties, with potential applications in thermoelectric materials, phononic devices, and waste heat recovery.…”

Section: Introductionmentioning

confidence: 99%

Machine learning assisted understanding of the layer-thickness dependent thermal conductivity in fluorinated graphene

Liang,

Tong,

Zeng

et al. 2024

J. Phys.: Condens. Matter

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Manipulating thermal conductivity (k) plays vital role in high-performance thermoelectric conversion, thermal insulation and thermal management devices. In this work, we using the machine learning-based interatomic potential and the phonon Boltzmann transport equation to systematically investigate layer thickness dependent thermal conductivity of fluorinated graphene (FG). We show that the lattice of FG can be significantly decreased with Bernal bilayer stacking. Surprisingly, the further increasing of stacking layer can no longer affect the thermal conductivity, however, the is increased in the bulk configuration. The variation of thermal conductivity can be attributed to the crystal symmetry change from P-3m1 (164) at single layer to P3m1 (156) at multilayer. The decreasing crystal symmetry from single layer to bilayer resulting stronger phonon scattering and thus leading a lower thermal conductivity. Moreover, we also show that the contribution of acoustic mode to κ decreases with the increase of layers, while the contribution of optical mode to κ is increased with increasing layers. These results provide a further understanding for the phonon scattering mechanism of layer thickness dependent thermal conductivity.

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Phonon transmission and localization in disordered side branching graphene aperiodic lattice

Zheng,

Zeng,

Xie

et al. 2024

Journal of Applied Physics

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Blocking phonon transport via localized resonance is a crucial method for controlling heat transfer and enhancing thermoelectric performance in nanostructures. However, the effects of disorder and asymmetrically distributed side branches on thermal transport and local resonant hybridization in two-dimensional materials remain insufficiently understood. In this work, we investigate the influence of symmetric and asymmetric disordered side branches on phonon transport in branching graphene superlattices. Our results demonstrate that aperiodic superlattices (ap-SL) can reduce thermal conductivity by up to 21% compared to periodic superlattices. The reduction in thermal conductivity in ap-SL is primarily due to phonon Anderson localization caused by disordered side branches. Interestingly, the localization lengths of symmetric and asymmetric ap-SLs are comparable, resulting in similar thermal conductivity in both cases. This finding suggests that the randomness in the upper and lower branches of asymmetric graphene superlattices does not significantly affect phonon transmission. Consequently, our work indicates that differences in symmetry between the upper and lower edge branches of graphene nanoribbons can be disregarded during experimental preparation without influencing their thermal conductivity.

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The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers

Cited by 5 publications

References 50 publications

Phonon mode at interface and its impact on interfacial thermal transport

Phonon mode at interface and its impact on interfacial thermal transport

Machine learning assisted understanding of the layer-thickness dependent thermal conductivity in fluorinated graphene

Phonon transmission and localization in disordered side branching graphene aperiodic lattice

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