Thermal boundary conductance (TBC) across metal diamond interfaces plays a critical role in the thermal management of future diamond based ultrawide bandgap semiconductor devices. Molecular dynamics is a sophisticated method to predict TBC but is limited by the lack of reliable potential describing metal diamond interfaces. In this work, we report the development of machine learning interatomic potentials and the prediction of TBCs of several technologically promising metal diamond interfaces using nonequilibrium molecular dynamics. The predicted TBCs of Al, Zr, Mo, and Au-diamond interfaces are approximately 316, 88, 52, and 55 MW/m2K, respectively, after quantum corrections. The corresponding thermal boundary resistances are equivalent to 0.8 μm thick of Al, 1.4 μm Mo, 0.3 μm Zr, and 5.3 μm Au, respectively. We also find that the conventional simple models, such as the acoustic mismatch model and diffuse mismatch model, even including the full-band phonon dispersion from first principles, largely misestimate the TBC values because of their inability to include inelastic transmission as well as interfacial structural and bonding details. The quantum-corrected TBC values for the metal diamond interfaces correlate well with the quantum corrected phonon specific heat of metals, instead of diamond. Additionally, our comparative analysis of Debye temperature and elastic modulus in these systems reveals that the former parameter correlates more strongly with the TBC than the latter. These low TBC values need to be considered in future diamond based semiconductor devices.
Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
Imam Khomeini International University（伊玛目霍梅尼国际大学）；Institut Lumière Matière, Université Claude Bernard Lyon 1-CNRS, Université de Lyon（光物质研究所，里昂第一大学-CNRS，里昂大学）；Chair of Computational Science and Simulation Technology, Institute of Photonics, Department of Mathematics and Physics, Leibniz Universität Hannover（莱布尼茨汉诺威大学计算科学与仿真技术教席、光子学研究所、数学与物理系）；School of Energy Science and Engineering, Harbin Institute of Technology（哈尔滨工业大学能源学院）
Tuning Cu/Diamond Interfacial Thermal Conductance via Nitrogen-Termination Engineering
Beijing Huairou Laboratory（北京怀柔实验室）；China Southern Power Grid Novel Electric Power System (BEIJING) Research Institute Co., Ltd（中国南方电网新型电力系统（北京）研究院有限公司）
Interface phonon modes governing the ideal limit of thermal transport across diamond/cubic boron nitride interfaces
School of Science, Harbin Institute of Technology, Shenzhen（哈尔滨工业大学（深圳）理学院）；Institute of Industrial Science, The University of Tokyo（东京大学工业科学研究所）；Department of Physical Chemistry, School of Chemistry, Tel Aviv University（特拉维夫大学化学学院物理化学系）；College of Physical Science and Technology, Bohai University（渤海大学物理科学与技术学院）；Ministry of Industry and Information Technology Key Laboratory of Micro-Nano Optoelectronic Information System, Harbin Institute of Technology, Shenzhen（工业和信息化部微纳光电子信息系统重点实验室，哈尔滨工业大学（深圳））；Collaborative Innovation Center of Extreme Optics, Shanxi University（山西大学极端光学协同创新中心）
Interfacial thermal transport in Si/SiC and SiC/diamond heterostructures: effects of amorphous interlayers and SiC polytypes
K. N. Toosi University of Technology（K.N.托辛理工大学）；Institute for Research in Fundamental Sciences（基础科学研究所）；Imam Khomeini International University（伊玛目霍梅尼国际大学）
Number Series of Atoms, Interatomic Bonds and Interface Bonds Defining Zinc-Blende Nanocrystals as Function of Size, Shape and Surface Orientation: Analytic Tools to Interpret Solid State Spectroscopy Data
Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and propagated strain. Up to now, there is no universal gauge to evaluate the stress impact on NCs and their response as a function of NC size $d_{\mathrm{NC}}$ . I deduce geometrical number series as analytical tools to obtain the number of NC atoms $N_{\mathrm{NC}}(d_{\mathrm{NC}}[i])$ , bonds between NC atoms $N\mathrm{_{bnd}}(d_{\mathrm{NC}}[i])$ and interface bond…
Monolithic integration of diverse crystalline thin films on diamond for near-junction thermal management
State Key Laboratory of Materials for Integrated Circuits, Shanghai Institute of Microsystem and Information Technology（上海微系统与技术研究所集成电路材料国家重点实验室）；Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences（中国科学院大学物质科学与光电技术研究中心）；International Center for Quantum Materials, School of Physics, Peking University（北京大学物理学院量子材料研究院）；School of Science and Ministry of Industry and Information Technology Key Laboratory of Micro-Nano Optoelectronic Information System, Harbin Institute of Technology, Shenzhen（哈尔滨工业大学（深圳）理学院工业和信息化部微纳光电子信息系统重点实验室）；CETC Key Laboratory of Carbon-based Electronics, Nanjing Electronic Devices Institute（南京电子设备研究所中国电科碳基电子重点实验室）；Tsientang Institute for Advanced Study（杭州钱塘高等研究院）
Atomic-scale order enables high thermal boundary conductance at $β$-Ga$_2$O$_3$/4H-SiC interfaces
Tsinghua University（清华大学）；Beijing University of Posts and Telecommunications（北京邮电大学）；University of Cambridge（剑桥大学）；Nanchang University（南昌大学）；Max Planck Institute for Polymer Research（马克斯·普朗克聚合物研究所）
Simultaneous Measurement of Thermal Conductivity, Heat Capacity, and Interfacial Thermal Conductance by Leveraging Negative Delay-Time Data in Time-Domain Thermoreflectance
Huazhong University of Science and Technology（华中科技大学）；Shandong Institute of Advanced Technology（山东高等技术研究院）；Institute of Advanced Technology, Shandong University（山东大学先进技术研究院）
Thermal Characterization of Buried Interfaces in Multilayer Heterostructures via TDTR with Periodic Waveform Analysis
School of Energy and Power Engineering, Huazhong University of Science and Technology（华中科技大学能源与动力工程学院）；School of Mechanics and Engineering Science, Peking University（北京大学力学与工程科学学院）
Universal Machine-learning Molecular Dynamics at the Speed of Empirical Potentials
Peking University（北京大学）；AI for Science Institute（人工智能科学研究所）；DP Technology（深势科技）；Academy for Advanced Interdisciplinary Studies, Peking University（北京大学交叉信息研究院）；Institute of Applied Physics and Computational Mathematics（应用物理与计算数学研究所）
