AgI alloying in SnTe boosts the thermoelectric performance via simultaneous valence band convergence and carrier concentration optimization

Abstract

SnTe, a Pb-free analogue of PbTe, was earlier assumed to be a poor thermoelectric material due to excess p-type carrier concentration and large energy separation between light and heavy hole valence bands. Here, we report the enhancement of the thermoelectric performance of p-type SnTe by Ag and I co-doping. AgI (1–6 mol%) alloying in SnTe modulates its electronic structure by increasing the band gap of SnTe, which results in decrease in the energy separation between its light and heavy hole valence bands, thereby giving rise to valence band convergence. Additionally, iodine doping in the Te sublattice of SnTe decreases the excess p-type carrier concentration. Due to significant decrease in hole concentration and reduction of the energy separation between light and heavy hole valence bands, significant enhancement in Seebeck coefficient was achieved at the temperature range of 600–900 K for Sn1−xAgxTe1−xIx samples. A maximum thermoelectric figure of merit, zT, of ~1.05 was achieved at 860 K in high quality crystalline ingot of p-type Sn0.95Ag0.05Te0.95I0.05.