Interfacial Thermal Resistance in Amorphous Mo/Si Structures: A Molecular Dynamics Study

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 Mo/Si nanometer-scale multilayer structures, which are widely employed in extreme ultraviolet lithography. The results show that: 1) temperature variations have a negligible effect on ITR of amorphous Mo/Si interfaces, which remains stable across the temperature range from 200 K to 900 K; 2) increasing the penetration depth enhances the overlap of the phonon density of states, thereby significantly reducing ITR; 3) the ITR decreases with increasing Si thickness up to 4.2 nm due to quasi-ballistic phonon transport, but starts to increase as phonon scattering becomes more pronounced at larger thicknesses. This study not only offers quantitative insights into heat transfer mechanisms at amorphous interfaces but also proposes a viable strategy for tailoring interfacial thermal transport through structural design.