Nonequilibrium molecular dynamics (NEMD) simulations were performed to investigate schemes for enhancing the energy conversion efficiency of thermoelectric nanowires (NWs), including (1) roughening of the nanowire surface, (2) creating nanoparticle inclusions in the nanowires, and (3) coating the nanowire surface with other materials. The enhancement in energy conversion efficiency was inferred from the reduction in thermal conductivity of the nanowire, which was calculated by imposing a temperature gradient in the longitudinal direction. Compared to pristine nanowires, our simulation results show that the schemes proposed above lead to nanocomposite structures with considerably lower thermal conductivity (up to 82% reduction), implying ~5X enhancement in the ZT coefficient. This significant effect appears to have two origins: (1) increase in phonon-boundary scattering and (2) onset of interfacial interference. The results suggest new fundamental–yet realizable ways to improve markedly the energy conversion efficiency of nanostructured thermoelectrics
