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Enhancing thermoelectric performance in Janus MoTeS through periodic structural alternations and van der Waals contact |
| Yi-Ming Chen(陈一鸣)1, Shi-Hua Tan(谭仕华)2, Xuan-Hao Cao(曹煊浩)3, and Yan-Hong Zhou(周艳红)1,† |
1 College of Science, East China Jiaotong University, Nanchang 330013, China;
2 Hunan Province Key Laboratory of Materials Surface and Interface Science and Technology, Central South University of Forestry and Technology, Changsha 410004, China;
3 Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China |
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Abstract Atomic-scale structural engineering provides a promising approach to enhance the thermoelectric performance of low-dimensional materials. The two-dimensional Janus MoTeS, with its inherent out-of-plane asymmetry, enables direct modulation of thermoelectric transport properties through tailored periodic S-Te atomic arrangements. Herein, three Janus MoTeS configurations with periodic S-Te atom alternation are constructed in order to realize highly efficient thermoelectric properties by first-principles calculations based on density functional theory. The Seebeck coefficient is enhanced and the phonon thermal conductance is suppressed when the alternation frequency of the structure in the transport direction increases, yielding a figure of merit ($ZT$) of 1.58 at 300 K in the high-frequency alternating (HFA) structure. Further, the phonon thermal conductance decreases greatly when the HFA monolayer device is extended into a van der Waals heterojunction, resulting in a high $ZT$ of 1.80 at 300 K, which rises to 3.49 at 500 K. These findings highlight the potential of atomic-level alternation engineering for optimizing thermoelectric performance in Janus 2D materials.
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Received: 16 August 2025
Revised: 04 October 2025
Accepted manuscript online: 11 October 2025
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PACS:
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85.80.Fi
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(Thermoelectric devices)
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73.50.Lw
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(Thermoelectric effects)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12264014). |
Corresponding Authors:
Yan-Hong Zhou
E-mail: yhzhou80@163.com
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Cite this article:
Yi-Ming Chen(陈一鸣), Shi-Hua Tan(谭仕华), Xuan-Hao Cao(曹煊浩), and Yan-Hong Zhou(周艳红) Enhancing thermoelectric performance in Janus MoTeS through periodic structural alternations and van der Waals contact 2026 Chin. Phys. B 35 078501
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