Understanding the role of additional Cu intercalation in electronic and thermal properties of p-type Cu2.9Te2-incorporated Bi0.5Sb1.5Te3 thermoelectric alloys

While extensive research has explored Cu doping in n-type Bi2(Te,Se)3 for its beneficial effects on reproducibility and mobility, its impact on p-type (Bi,Sb)2Te3 remains incompletely understood. Recently, Saglik et al. demonstrated Cu2.9Te2 incorporation into Bi0.5Sb1.5Te3 as a novel approach for simultaneous Cu doping and intercalation, surpassing prior studies focused solely on Cu doping at Bi/Sb sites. The influence of additional Cu intercalation on both electronic band parameters (density-of-states effective mass, deformation potential, and weighted mobility) and phonon scattering by point defects has yet to be investigated. Here, we employ the Effective Mass model to comparatively assess the impact of Cu intercalation on these band parameters relative to single Cu doping. Furthermore, the Callaway-von Baeyer and Debye-Callaway models are employed to evaluate the effect of Cu intercalation in scattering phonons. Our findings reveal that additional Cu intercalation effectively suppresses the lattice thermal conductivity of Bi0.5Sb1.5Te3 to the amorphous limit, offering the potential to improve the figure-of-merit (zT) to ~2.0 near 420K with optimized carrier concentration. This approach highlights Cu intercalation as a readily applicable and powerful tool for maximizing the thermoelectric performance of Bi2Te3-based materials.