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

doi:10.1088/1674-1056/adf9ff

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.

Keywords: thermal management Mo/Si structure interface thermal resistance molecular dynamics simulation

Received: 25 June 2025
Revised: 06 August 2025
Accepted manuscript online: 11 August 2025

PACS:	65.80.-g	(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
	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)

Fund: 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.

Corresponding Authors: Chao Wu, Chenhan Liu
E-mail: wuchao@njnu.edu.cn;chenhanliu@njnu.edu.cn

Cite this article:

Weiwu Miao(苗未午), Hongyu He(贺虹羽), Yi Tao(陶毅), Qiong Wu(吴琼), Chao Wu(吴超), and Chenhan Liu(刘晨晗) Interfacial thermal resistance in amorphous Mo/Si structures: A molecular dynamics study 2025 Chin. Phys. B 34 106501

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

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