Band engineering enhances thermoelectric performance of Ag-doped Sn 0.98 Se.

Ag doping can effectively increase the carrier concentration of p-type SnSe polycrystalline, thereby enhancing the thermoelectric (TE) performance. However, the key role of the transport valence band in Ag-doped SnSe remains unclear. Particularly, understanding the influence of evaluating the optimal balance between band convergence and carrier mobility on weighted mobility is a primary consideration in designing high-performance TE materials. Here, we strongly confirm through theoretical and experimental evidence that Ag-doped Sn0.98Se can promote the evolution of valence bands and achieve band convergence and density of states distortion. The significantly increased carrier concentration and effective mass result in a dramatic increase in weighted mobility, which favors the achievement of superior power factors. Furthermore, the Debye model reveals the reasons for the evolution of lattice thermal conductivity. Eventually, a superior average power factor and average zT value are obtained in the Ag-doped samples in both directions over the entire test temperature range. This strategy of improving TE performance through band engineering provides an effective way to advance thermoelectrics.