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 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.