ORIGINAL RESEARCH article
Front. Phys.
Sec. Condensed Matter Physics
Volume 13 - 2025 | doi: 10.3389/fphy.2025.1614764
The Influence of Defects on the interfacial thermal conductance of β12/χ3 borophene lateral heterostructures
Provisionally accepted
- Chongqing University of Posts and Telecommunications, Chongqing, China
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Interfacial thermal transport properties are critical for heat dissipation in micro/nanoelectronic devices. Borophene has structural polymorphism and the lateral heterostructures were often observed. The influence of defect on the interfacial thermal conductance (ITC) of β12/χ3 borophene heterostructures (BHs) was investigated through modified Lennard-Jones potential-based molecular dynamics simulations. The pristine interface exhibits high ITC of 6.57 GW K -1 m -2 . The single-vacancy (SV) and doublevacancy (DV) defects at the interface reduced ITC to 3.14 GW K -1 m -2 and 1.57 GW K - 1 m -2 , respectively. The vibrational density of states (VDOS) overlap analysis shows the opposite trend with the change of ITC. Fortunately, spectral thermal flux and stress distribution can explain the reduction of the ITC for SV-BHs and DV-BHs. The von Mises stress of certain atoms at the interface for DV-BHs reaches up to 40 GPa. SV and DV defects lead to larger stress concentration and stronger phonon scattering near the interface. Defect engineering offers crucial insights into the potential of borophene heterostructures for thermal management。
Keywords: Borophene lateral heterostructure, Interfacial thermal conductance, Molecular Dynamics Simulation, Vacancy defects, Spectral thermal flux
Received: 23 Apr 2025; Accepted: 14 May 2025.
Copyright: © 2025 Li, Chen and Li. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Dengfeng Li, Chongqing University of Posts and Telecommunications, Chongqing, China
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