Origin of improved average power factor and mechanical properties of SnTe with high-dose Bi2Te3 alloying

Chemical bond and defect engineering have profound impact on energy band and crystal structure of materials, which can adjust physicochemical and mechanical properties of materials. BiSn and VSn are simultaneously designed in SnTe material system via the (SnTe)x(Bi2Te3) alloying form, which was realized by vacuum melting and spark plasma sintering technology. Both point defects increase band gap and decrease ΔEL−Σ, which improves obviously Seebeck coefficient of SnTe. The high-efficiency improvement in the middle temperature zone makes average power factor of (SnTe)24(Bi2Te3) achieves 1656 μWm-1K−2(323K–773K). BiSn induces strong coupling hybridization between Te-5s and Te-5p, and forms the lower bonding state. The lower bonding state and the larger -IpCOHP increase bond strengthen, which result in the smaller thermal expansion coefficient and the higher hardness. Bonding evolution makes thermal expansion coefficient of SnTe reduce by 27%, and Vickers hardness increase by 44%. Higher average power factor, lower thermal expansion coefficient and higher hardness can improve output power density and service life, which provides strategies for exploiting high-power thermoelectric devices with suitable mechanical properties.