Low-dimensional nanostructured materials show large variations in their thermal transport properties. In this work, we investigate the influence of the core-shell architecture on nanowire (1D) thermal conductivity and evaluate its validity as a strategy to achieve a better thermoelectric performance. To obtain the thermal conductivity values, equilibrium molecular dynamics simulations are conducted for core-shell nanowires of silicon and germanium. To explore the parameter space, we have calculated thermal conductivity values of the Si-core/Ge-shell and Ge-core/Si-shell nanowires having different cross-sectional sizes and core contents at several temperatures. Our results indicate that (1) increasing the cross-sectional area of pristine Si and pristine Ge nanowires increases the thermal conductivity, (2) increasing the Ge core size in the Ge-core/Si-shell structure results in a decrease in the thermal conductivity at 300K, (3) the thermal conductivity of the Si-core/Ge-shell nanowires demonstrates a minima at a specific core size, (4) no significant variation in the thermal conductivity is observed in nanowires for temperatures larger than 300K, and (5) the predicted thermal conductivity within the frame of applied geometrical constraints is found to be around 10W/(mK) for the Si and Ge core-shell architecture with a smooth interface. The value is still higher than the amorphous limit (1W/(mK)). This represents a significant reduction in thermal conductivity with respect to their bulk crystalline and pristine nanowire forms. Furthermore, we observed additional suppression of thermal conductivity through the introduction of interface roughness to Si/Ge core-shell nanowires.
