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-Σ 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.
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BibTeX
@misc{pryga2026dual,
title = {{On the dual character of Zn impurity in SnTe: Tuning thermoelectric and topological properties}},
author = {Kacper Pryga and Bartlomiej Wiendlocha},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.24459},
eprint = {2609.24459},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.24459},
}
RIS
TY - UNPB
TI - On the dual character of Zn impurity in SnTe: Tuning thermoelectric and topological properties
AU - Kacper Pryga
AU - Bartlomiej Wiendlocha
PY - 2026
DA - 2026/09/21
PB - arXiv
DO - 10.48550/arxiv.2609.24459
UR - https://arxiv.org/abs/2609.24459
AB - 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-Σ 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.
ER -