Screw-dislocated nanostructures

Nanostructures grown by screw dislocations have been successfully synthesized in a range of materials, including thermoelectric materials, but the impact of these extended crystallographic defects on thermal properties of nanostructures had not been known. In this chapter, thermal transport in nanowires storing screw dislocations is investigated via molecular dynamics simulations. The inherent one-dimensionality and the combined presence of a reconstructed surface and dislocation yield ultralow thermal conductivity values. Molecular dynamics (MD) simulations suggest that the large dislocation strain field in nanowires may play a key role in suppressing the thermal conductivity of thermoelectric nanomaterials further to enhance their thermoelectricity.