Stacking-dependent phonon scattering and low-dimensional thermal transport in bilayer PtX2 (X = S, Se): A first-principles study

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-07-19 DOI:10.1016/j.physe.2025.116335

Je Young Ahn , Ji Hoon Shim , Massoud Kaviany

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Abstract

We present a comprehensive study of the thermal transport properties of bilayer PtX₂ (X = S, Se) with focus on the influence of stacking configurations and interlayer interactions. Two common stacking orders (AA and AB) were investigated with the first-principles calculations of phonon dispersions, group velocities, and scattering rates. These structural differences affect the phonon spectra, and exhibit characteristic shifts in the group velocities. Thermal transport calculations using both the relaxation time approximation and the full linearized Boltzmann transport equation reveal that the relaxation time approximation underestimates thermal conductivities, due to its limited treatment of normal scattering processes which are more distinct in the AA stacking as a consequence of strong interlayer interactions. Mode-dependent and cumulative thermal conductivity analyses elucidate the individual contributions of the different phonon modes and frequency ranges to the thermal transport properties.

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双层PtX2 （X = S, Se）中声子散射和低维热输运的第一性原理研究

本文对双层PtX2 （X = S, Se）的热输运性质进行了全面的研究，重点研究了层间相互作用和堆叠构型的影响。利用第一性原理计算声子色散、群速度和散射速率，研究了两种常见的堆叠顺序（AA和AB）。这些结构差异影响声子光谱，并在群速度上表现出特征性的变化。使用弛豫时间近似和完全线性化玻尔兹曼输运方程进行的热输运计算表明，由于弛豫时间近似对正常散射过程的处理有限，因此低估了热导率，而正常散射过程在AA堆叠中由于强层间相互作用而更加明显。模式相关和累积热导率分析阐明了不同声子模式和频率范围对热输运性质的个别贡献。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

期刊介绍： Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures