Thermoelectric power factor enhancement of calcium-intercalated layered silicene by introducing metastable phase

It has been theoretically predicted that the thermoelectric properties of silicene can be enhanced by deforming its atomic structure. In CaSi2, calcium-intercalated layered silicene, the silicene structure of the metastable 3R phase is a deformed silicene structure of the stable 6R phase. In this paper, our first-principle calculation reveals that the Seebeck coefficient is enhanced by transformation from stable 6R- to metastable 3R-CaSi2. We experimentally enhance the Seebeck coefficient by endotaxially introducing metastable 3R-CaSi2 into single-crystalline 6R-CaSi2, leading to a high thermoelectric power factor. This study demonstrates that introducing the metastable phase can become an effective way to enhance the thermoelectric power factor.

Automated summary

By deforming the atomic structure of silicene and introducing a metastable phase, the thermoelectric power factor can be effectively enhanced.