On the dual character of Zn impurity in SnTe: Tuning thermoelectric and topological properties

Abstract:We present a first-principles study of the electronic structure and thermoelectric properties of Zn-doped SnTe using the Korringa-Kohn-Rostoker method within the coherent potential approximation, complemented by pseudopotential calculations. SnTe is a lead-free analogue of PbTe and a candidate thermoelectric material in which Zn doping has been experimentally reported to enhance the performance of $p$-type samples. We show that Zn introduces a resonant-like impurity state, located within the conduction band, which evolves strongly depending on the Zn concentration. This feature leads to a significant enhancement of the thermopower in $n$-type SnTe. In the valence band, Zn doping induces L-$\Sigma$ band convergence, also resulting in an increased $p$-type Seebeck coefficient over a broad concentration range and delaying the onset of the bipolar effect. We further demonstrate that the Zn-induced band-structure modifications drive a transition from an inverted to a trivial band ordering, indicating a controllable topological phase transition. Our results clarify the microscopic role of Zn in SnTe and identify doping as a mechanism for simultaneously tuning thermoelectric and topological properties.

21 pages + Supplemental Material. Accepted for publication in Physical Review B

Materials Science (cond-mat.mtrl-sci); Quantum Physics (quant-ph)

arXiv:2609.24459 [cond-mat.mtrl-sci]

(or arXiv:2609.24459v1 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2609.24459 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.