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Thermal transport in ultrathin Si nanowires: a first principles study

Phonon properties of small Si nanowires in [110] direction have been analyzed using density functional perturbation theory. Several samples with varying diameters ranging from 0.38 to 1.5 nm have been calculated. It is found that the frequency of optical phonons at the zone center tend to decrease with increasing size of the nanowire. Investigation of the phonon scattering rates has revealed very high values in the smallest sample which decrease with increasing nanowire size. A remarkable change in scattering rates is shown for increasing diameter from 0.53 and 0.78 nm to 0.86 nm. The higher phonon scattering could be attributed to an alignment of phonon modes at a specific frequency. Results of the thermal conductivity are lower with respect to bulk Si and are found between 15 and 102 W/mK. A trend of increasing thermal conductivity with increasing diameter can be observed. This effect is attributed to several changes in the phonon dispersion which are not necessarily correlated to the wire size. These explicit results have been compared to the thermal conductivity when boundary effect is approximated with Casimir scattering. The Casimir method substantially underestimates the results for explicit nanowires.