中国物理B ›› 2025, Vol. 34 ›› Issue (10): 106501-106501.doi: 10.1088/1674-1056/adf9ff

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Interfacial thermal resistance in amorphous Mo/Si structures: A molecular dynamics study

Weiwu Miao(苗未午)1, Hongyu He(贺虹羽)1,2, Yi Tao(陶毅)3, Qiong Wu(吴琼)1, Chao Wu(吴超)4,†, and Chenhan Liu(刘晨晗)1,2,‡   

  1. 1 Advanced Thermal Management Technology and Functional Materials Laboratory, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210023, China;
    2 Ministry of Education Key Laboratory of NSLSCS, Nanjing Normal University, Nanjing 210023, China;
    3 Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, School of Mechanical Engineering, Southeast University, Nanjing 211100, China;
    4 School of Electrical and Automation Engineering, Nanjing Normal University, Nanjing 210023, China
  • 收稿日期:2025-06-25 修回日期:2025-08-06 接受日期:2025-08-11 发布日期:2025-09-29
  • 通讯作者: Chao Wu, Chenhan Liu E-mail:wuchao@njnu.edu.cn;chenhanliu@njnu.edu.cn
  • 基金资助:
    This work was supported by the National Natural Science Foundation of China (Grant No. 52206092), the National Key R&D Program of China (Grant No. 2024YFF0508900), and the Big Data Computing Center of Southeast University as well as the Center for Fundamental and Interdisciplinary Sciences of Southeast University.

Interfacial thermal resistance in amorphous Mo/Si structures: A molecular dynamics study

Weiwu Miao(苗未午)1, Hongyu He(贺虹羽)1,2, Yi Tao(陶毅)3, Qiong Wu(吴琼)1, Chao Wu(吴超)4,†, and Chenhan Liu(刘晨晗)1,2,‡   

  1. 1 Advanced Thermal Management Technology and Functional Materials Laboratory, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210023, China;
    2 Ministry of Education Key Laboratory of NSLSCS, Nanjing Normal University, Nanjing 210023, China;
    3 Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, School of Mechanical Engineering, Southeast University, Nanjing 211100, China;
    4 School of Electrical and Automation Engineering, Nanjing Normal University, Nanjing 210023, China
  • Received:2025-06-25 Revised:2025-08-06 Accepted:2025-08-11 Published:2025-09-29
  • Contact: Chao Wu, Chenhan Liu E-mail:wuchao@njnu.edu.cn;chenhanliu@njnu.edu.cn
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (Grant No. 52206092), the National Key R&D Program of China (Grant No. 2024YFF0508900), and the Big Data Computing Center of Southeast University as well as the Center for Fundamental and Interdisciplinary Sciences of Southeast University.

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摘要： Efficient thermal management is critical to the reliability and performance of nanoscale electronic and photonic devices, particularly those incorporating multilayer structures. In this study, non-equilibrium molecular dynamics simulations were conducted to systematically investigate the effects of temperature, penetration depth, and Si layer thickness on the interfacial thermal resistance (ITR) in nanometer-scale Mo/Si multilayers, widely employed in extreme ultraviolet lithography. The results indicate that: (i) temperature variations exert a negligible influence on the ITR of amorphous Mo/Si interfaces, which remains stable across the range of 200-900 K; (ii) increasing penetration depth enhances the overlap of phonon density of states, thereby significantly reducing ITR; (iii) the ITR decreases with increasing Si thickness up to 4.2 nm due to quasi-ballistic phonon transport, but rises again as phonon scattering becomes more pronounced at larger thicknesses. This study provides quantitative insights into heat transfer mechanisms at amorphous interfaces and also offers a feasible strategy for tailoring interfacial thermal transport through structural design.

关键词: thermal management, Mo/Si structure, interface thermal resistance, molecular dynamics simulation

Abstract: Efficient thermal management is critical to the reliability and performance of nanoscale electronic and photonic devices, particularly those incorporating multilayer structures. In this study, non-equilibrium molecular dynamics simulations were conducted to systematically investigate the effects of temperature, penetration depth, and Si layer thickness on the interfacial thermal resistance (ITR) in nanometer-scale Mo/Si multilayers, widely employed in extreme ultraviolet lithography. The results indicate that: (i) temperature variations exert a negligible influence on the ITR of amorphous Mo/Si interfaces, which remains stable across the range of 200-900 K; (ii) increasing penetration depth enhances the overlap of phonon density of states, thereby significantly reducing ITR; (iii) the ITR decreases with increasing Si thickness up to 4.2 nm due to quasi-ballistic phonon transport, but rises again as phonon scattering becomes more pronounced at larger thicknesses. This study provides quantitative insights into heat transfer mechanisms at amorphous interfaces and also offers a feasible strategy for tailoring interfacial thermal transport through structural design.

Key words: thermal management, Mo/Si structure, interface thermal resistance, molecular dynamics simulation

中图分类号:  (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)

  • 65.80.-g
65.60.+a (Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.) 63.22.-m (Phonons or vibrational states in low-dimensional structures and nanoscale materials)