First-principles prediction of the thermoelectric properties of Sn(S0.2Se0.8) alloys
- 1Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK. [email protected].
Abstract
Thermoelectric power is an efficient and flexible technology for improving energy efficiency, but widespread applications require cost-effective and sustainable materials with a high figure of merit zT. Alloying is a common strategy for optimising zT, but predicting and understanding its impact on the material properties is made challenging by the structural disorder. In this work, we develop a practical and rigorous approach to predicting the zT of alloys, by combining first-principles electrical-transport and lattice thermal-conductivity calculations with approximate models for the electron and phonon scattering, and apply it to study the Sn(S0.2Se0.8) alloy. We compare predictions obtained by averaging over the full set of unique configurations in a 32-atom supercell with those obtained from special quasi-random structure (SQS) structures with supercell sizes up to 256 atoms. We find that a 128-atom SQS model provides good computational efficiency while avoiding supercell size artifacts, and yields realistic predictions of the physical properties at the extrinsic carrier concentrations ("doping levels") that optimise the zT. The calculations indicate that Sn(S0.2Se0.8) shows comparable performance to the SnSe endpoint but with a modest enhancement to the zT due to a reduction in the lattice thermal conductivity, which has a particularly significant impact on the low-temperature performance.
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BibTeX
@article{zhang2026firstprinciples,
title = {{First-principles prediction of the thermoelectric properties of Sn(S0.2Se0.8) alloys}},
author = {Min Zhang and Joseph M Flitcroft and Jonathan M Skelton},
journal = {Physical chemistry chemical physics : PCCP},
year = {2026},
month = oct,
doi = {10.1039/d6cp02931k},
url = {https://europepmc.org/article/PMC/PMC13718281},
note = {CC BY},
}
RIS
TY - JOUR
TI - First-principles prediction of the thermoelectric properties of Sn(S0.2Se0.8) alloys
AU - Min Zhang
AU - Joseph M Flitcroft
AU - Jonathan M Skelton
PY - 2026
DA - 2026/10/19
JO - Physical chemistry chemical physics : PCCP
DO - 10.1039/d6cp02931k
UR - https://europepmc.org/article/PMC/PMC13718281
AB - Thermoelectric power is an efficient and flexible technology for improving energy efficiency, but widespread applications require cost-effective and sustainable materials with a high figure of merit zT. Alloying is a common strategy for optimising zT, but predicting and understanding its impact on the material properties is made challenging by the structural disorder. In this work, we develop a practical and rigorous approach to predicting the zT of alloys, by combining first-principles electrical-transport and lattice thermal-conductivity calculations with approximate models for the electron and phonon scattering, and apply it to study the Sn(S0.2Se0.8) alloy. We compare predictions obtained by averaging over the full set of unique configurations in a 32-atom supercell with those obtained from special quasi-random structure (SQS) structures with supercell sizes up to 256 atoms. We find that a 128-atom SQS model provides good computational efficiency while avoiding supercell size artifacts, and yields realistic predictions of the physical properties at the extrinsic carrier concentrations ("doping levels") that optimise the zT. The calculations indicate that Sn(S0.2Se0.8) shows comparable performance to the SnSe endpoint but with a modest enhancement to the zT due to a reduction in the lattice thermal conductivity, which has a particularly significant impact on the low-temperature performance.
SN - 1463-9076
SN - 1463-9084
ER -