Thermoelectric properties of small diameter carbon nanowires

The room temperature thermoelectric properties of three kinds of small diameter carbon nanowires are investigated by using nonequilibrium Green’s function method and molecular dynamics simulations. Due to very low thermal conductance and a relatively high power factor, these nanowires are found to exhibit better thermoelectric performance than other low-dimensional carbon-based materials such as carbon nanotubes. Moreover, the ZT values of these systems can be further increased to about 10 by partial passivation of hydrogen, which greatly reduces both the electron and phonon contributions to the thermal conductance, but leaves the power factor less affected.