Document Type
Article
Publication Date
1-14-2026
Department
Department of Physics
Abstract
The tunable properties of Janus monolayers, along with advances in their synthesis, make these low-symmetry materials excellent candidates for thermoelectric power generation. In this study, we systematically investigate the electronic and thermal properties of the Janus silicon oxy-sulfide monolayer. The results based on density functional theory reveal that the monolayer is stable. It exhibits a tunable direct band gap and strong covalent bonding. Its ultralow lattice thermal conductivity (< 0.38 W mK−1 at 300 K) is attributed to the broken phonon selection rule for phonon–phonon scattering and a high level of anharmonicity, as reflected in the large Grüneisen parameter. Furthermore, the inclusion of four-phonon scattering introduces additional anharmonic phonon–phonon interactions, leading to a 50% reduction in lattice thermal conductivity, which results in a significant enhancement of the thermoelectric figure of merit of 3.62 and power conversion efficiency of 30.89% for the n-type Janus SiOS monolayer, highlighting its potential for efficient waste heat recovery applications.
Publication Title
Materials Advances
Recommended Citation
Darhi, Z.,
Bencheikh, M.,
Pandey, R.,
&
El Farh, L.
(2026).
High thermoelectric power conversion efficiency of an earth-abundant Janus silicon oxy-sulfide monolayer: a first-principles study.
Materials Advances.
http://doi.org/10.1039/d5ma01306b
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p2/2412
Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.
Version
Publisher's PDF
Publisher's Statement
© 2026 The Author(s). Published by the Royal Society of Chemistry. Publisher’s version of record: https://doi.org/10.1039/D5MA01306B