https://doi.org/10.1140/epjp/s13360-026-07891-3
Regular Article
Ultrahigh thermoelectric performance of Janus ZrNiSeS monolayer: a first-principle study
1
School of Physics and Electronic Information, Gannan Normal University, 341000, Ganzhou, China
2
School of Science, Jiangxi University of Science and Technology, 341000, Ganzhou, China
3
School of Medical Information Engineering, Gannan Medical University, 341000, Ganzhou, China
a
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b
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c
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Received:
15
February
2026
Accepted:
26
May
2026
Published online:
2
June
2026
Abstract
Two-dimensional transition metal chalcogenides (2D TMCs) hold great promise for high-performance thermoelectric (TE) applications. Here, we systematically investigate the structural, electronic, phonon transport, and thermoelectric properties of the novel Janus ZrNiSeS monolayer by first-principles calculations combined with the semiclassical Boltzmann transport theory. The results demonstrate that ZrNiSeS monolayer possesses excellent dynamic, mechanical, and thermal stability up to 800 K. It is an indirect bandgap semiconductor with a HSE06-calculated bandgap of 2.173 eV, featuring hybridized Zr 4d, Ni 3d, and chalcogen 3p/4p orbitals. These features enable a high Seebeck coefficient (over 120 μV/K for p-type doping) and satisfactory electrical conductivity. Meanwhile, the monolayer exhibits an ultralow lattice thermal conductivity due to flat phonons, strong anharmonicity, and enhanced phonon scattering. Benefiting from the synergistic optimization of a high power factor and ultralow lattice thermal conductivity, the ZrNiSeS monolayer achieves exceptional thermoelectric performance. Specifically, the peak ZT value reaches 3.89 at 800 K for p-type doping and 3.31 at 700 K for n-type doping. This work not only identifies the Janus ZrNiSeS monolayer as a promising high-performance thermoelectric candidate but also provides a reliable theoretical framework for the design and optimization of novel 2D thermoelectric materials.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
