Microsegregation effects on the thermal conductivity of silicon-germanium alloys

A silicon-germanium (SiGe) alloy is a promising candidate for thermoelectric materials; while it shows a significantly reduced thermal conductivity (κ) as compared to pure Si and Ge, the κ values obtained from previous experiments and computations tend to be widely scattered. We present here a computational analysis of thermal transport in SiGe, particularly the effects of the local segregation (microsegregation) of alloying elements. Our nonequilibrium molecular dynamics simulations confirm the strong dependence of κ on the Si:Ge ratio and the occurrence of the minimum κ around Si_0.8Ge_0.2, consistent with existing experimental observations. Moreover, our study clearly demonstrates that the κ of Si_0.8Ge_0.2 increases substantially and monotonically as Ge atoms undergo segregation; that is, the magnitude of alloy scattering is found to be sensitive to homogeneity in the distribution of alloying elements. Nonequilibrium Green's function analysis also shows that such microsegregation enhances phonon transmission due to the reduced number of scattering centers. The findings highlight that distribution homogeneity, along with composition, can be a critical factor in determining the κ of SiGe alloys.