Novel phonon resonator based on surface screw thread for suppressing thermal transport of Si nanowires

We propose a novel phonon resonator for hindering the thermal transport of nanowires (NWs), based on a screw threadlike helical nanowall. Results from molecular dynamic simulations reveal that the thermal conductivity and phonon transmission of the screw threadlike Si NWs continuously decrease with an increase in the period density of the helical nanowall. The reduction can reach as high as 36% for the NW with six circles of the helical nanowall, which is much larger than in the case of NWs with straight nanowalls (12%) and nanopillars (15%). This phenomenon is due to that the helical nanowall has a larger contact area with the base structure, which leads to a larger volume of the resonating substructure with a constant height and width. Phonon dispersion relations show the formation of flat bands, which confirms the occurrence of phonon resonances due to the surface screw threadlike structures. The phonon spatial distribution reveals mode localization in the helical resonator at the resonant frequency. With regard to suppressing the phonon propagation, the helical nanowall as a phonon resonator exhibits superiority over the straight nanowalls or conventional nanopillars, because (1) it may be easier to fabricate a larger contact area with the base structure and (2) it avoids the problem of nanopillars or nanowalls touching each other, which maintains the ability of generating localized modes. The obtained results provide a novel design of efficient surface phonon resonators to realize nanowires with ultralow thermal conductivity.