Surface-Decorated Silicon Nanowires: A Route to High-ZT Thermoelectrics

Based on atomistic calculations of electron and phonon transport, we propose to use surface-decorated silicon nanowires for thermoelectric applications. Two examples of surface decorations are studied to illustrate the underlying ideas: nanotrees and alkyl functionalized silicon nanowires. For both systems we find (i) that the phonon conductance is significantly reduced compared to the electronic conductance leading to high thermoelectric figure of merit ZT, and (ii) for ultrathin wires, surface decoration leads to significantly better performance than surface disorder.