Applying tensile strain on an intrinsic lattice always results in the reduction in thermal conductivity due to the red-shift of phonon frequency and enhanced phonon anharmonicity. However, in this work, we explored an unexpected strain-enhanced thermal conductivity of a planar biphenylene network (BPN) in the frame of a Boltzmann transport equation combined with the machine learning interatomic potential. Under 5% biaxial tensile strain, the room temperature thermal conductivity of BPN reaches to about 4–5 times of that in an intrinsic sample. This phenomenon can be understood by considering a mirror symmetry induced phonon selection rule. This work highlights the significant effect of the selection rule on thermal transport and enriches the understanding of the thermal conductivity regulation in strained two-dimensional materials.
Two-dimensional ferromagnetic (FM) half-metals are promising candidates for advanced spintronic devices with small-size and high-capacity. Motivated by recent report on controlling synthesis of FM Cr3Te4 nanosheets, herein, to explore the...
The investigation of thermal transport is crucial to the thermal management of modern electronic devices. To obtain the thermal conductivity through solution of Boltzmann transport equation, the calculations of anharmonic interatomic force constants have a high computation cost based on the current method of single-point density functional theory force calculations. The recent suggested machine learning interatomic potentials (MLIPs) method can avoid the huge computation demands. In this work, we study the thermal conductivity of 2D MoS2-like H-B2Ⅵ2 (Ⅵ = S, Se and Te) with the combination of MLIPs and phonon Boltzmann transport equation. The room temperature thermal conductivity of H-B2S2 can reach up to 336 Wm-1K-1, obviously larger than that of H-B2Se2 and H-B2Te2. It is mainly derived from the difference of phonon group velocity. By substituting the different chalcogen elements in the second sublayer, H-B2ⅥⅥ' have lower thermal conductivity comparing with that of H-B2Ⅵ2. The room-temperature thermal conductivity of B2STe is only 11% of that for H-B2S2. It is explained from the comparing phonon group velocity and phonon relaxation time. The MLIPs is proved to be an efficient method to study the thermal conductivity of materials and H-B2S2-based nanodevices have excellent thermal conduction.
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