Interfacial thermal transport suppression by hydrogen insertion in an epitaxial Al/Si heterostructure

ML Chang and ZY Yuan and NJ Liang and X Fan and YX Wang and JY Li and Y Deng and XJ Yan and MH Lu and B Song and H Lu, APPLIED PHYSICS LETTERS, 126, 212201 (2025).

DOI: 10.1063/5.0253324

Engineering of interfacial thermal transport is crucial for efficient heat-to-electricity conversion and cooling of electronic devices. Here, we achieve remarkably high interfacial thermal conductance in a series of aluminum/silicon heterostructures grown by molecular beam epitaxy, up to 0.49 GW m-2 K-1 at room temperature, which is similar to 29% greater than state-of-the-art values. The pristine interface is near perfect without any notable defects, as confirmed by atomic-resolution transmission electron microscopy. Density functional theory calculations reveal the possible covalent bonding between Al and Si at the interface. Intriguingly, by inserting a monolayer of hydrogen atoms at the interface, the conductance can be reduced by similar to 47%. Molecular dynamics simulations show that phonon transmission is primarily suppressed within the frequency range from 2 to 7 THz. Our work highlights the potential of manipulating interfacial thermal transport at the atomic scale and may facilitate diverse applications in thermal management and energy harvesting.

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