Enhancing the Coherent Phonon Transport in SiGe Nanowires with Dense Si/Ge Interfaces

The manipulation of phonon transport with coherent waves in solids is of fundamental interest and useful for thermal conductivity design. Based on equilibrium molecular dynamics simulations and lattice dynamics calculations, the thermal transport in SiGe superlattice nanowires with a tuned Si/Ge interface density was investigated by using the core-shell and phononic structures as the primary stacking layers. It was found that the thermal conductivity decreased with the increase of superlattice period lengths ([Formula: see text]) when [Formula: see text] was larger than 4 nm. This is because introducing additional Si/Ge interfaces can enhance phonon scattering. However, when [Formula: see text] nm, the increased interface density could promote heat transfer. Phonon density-of-state analysis demonstrates that new modes between 10 and 14 THz are formed in structures with dense Si/Ge interfaces, which is a signature of coherent phonon transport as those modes do not belong to bulk Si or Ge. The density of the newly generated modes increases with the increase of interface density, leading to an enhanced coherent transport. Besides, with the increase of interface density, the energy distribution of the newly generated modes becomes more balanced on Si and Ge atoms, which also facilitates heat transfer. Our current work is not only helpful for understanding coherent phonon transport but also beneficial for the design of new materials with tunable thermal conductivity.