TMS Middle East - Mediterranean Materials Congress on Energy and Infrastructure Systems, MEMA 2015, Doha, Qatar, 11 - 14 January 2015, pp.433-440
Low-dimensional nanostructured materials show large variation in their thermal transport properties. Here, we investigate the influence of core-shell architecture on nanowire (NW) thermal conductivity using molecular dynamics with Tersoff potentials Si-Ge, to design structures with desired thermal conductivity for thermoelectric device applications. To explore the parameter space, we have calculated thermal conductivity values of Ge/Si core-shell NWs having different lengths, cross-section sizes and Ge concentrations at several temperatures. We have found that (1) increasing the cross-sectional area of pure Si NW causes an increase in thermal conductivity (2) increasing the Ge core size in the Ge/Si structure results in a decrease in the thermal conductivity values at 300 K (3) there is no significant variation in the thermal conductivity of Si NW for temperature values larger than 300 K (4) the predicted thermal conductivity around 10 W m-1 K-1 is still larger than the value convenient for thermoelectric applications.