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| Tl2XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms | |
Yu, Meng-Yuan1; Yang, Chuan-Lu1,2; Li, Xiaohu2,3 ; Liu, Yuliang1; Zhao, Wenkai1
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| 2025-01-27 | |
| Source Publication | JOURNAL OF PHYSICS D-APPLIED PHYSICS
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| ISSN | 0022-3727 |
| Volume | 58Issue:4Pages:045506 |
| Contribution Rank | 2 |
| Abstract | The low lattice thermal conductivity and high thermoelectric performance of the Janus Tl2SSe monolayer in the temperature region of 300-700 K are identified based on the thermoelectric properties of the Tl2S2, Tl2SSe, and Tl2Se2 monolayers. The transport coefficients for carrier concentrations and temperatures are obtained by solving the linearized Boltzmann transport equation in a full-band electronic structure. Four scattering mechanisms of acoustic deformation potential, optical deformation potential, polar optical phonon, and ionized impurity scatterings are considered. The ionized impurity scattering is recognized as the most important. The lattice thermal conductivity of the Janus Tl2SSe monolayer is substantially smaller than those of the Tl2S2, Tl2Se2 monolayers with higher symmetry. Moreover, we find that the Janus structures of the Tl2SSe monolayer increase the dielectronic constants and enhance the polar optical phonon scattering, then reduce the power factor to some extent. Therefore, the lattice thermal conductivity actually couples with the transport coefficient and cannot be individually regulated as is usually assumed. However, the ZT value of the Tl2SSe monolayer can still reach 1.77 at 700 K even if the intrinsic concentration and the bipolar effect are included. Therefore, the Tl2SSe monolayer is expected to be a promising candidate for thermoelectric materials. |
| Keyword | multiple scattering carrier transport thermoelectric properties bipolar effect full-band |
| DOI | 10.1088/1361-6463/ad8ce8 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | BOLTZMANN TRANSPORT-EQUATION ; SEMICONDUCTORS ; DYNAMICS ; SOLVER |
| Funding Project | National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809[12374232] ; National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809[2023] ; National Natural Science Foundation of China |
| WOS Research Area | Physics |
| WOS Subject | Physics, Applied |
| WOS ID | WOS:001354511600001 |
| Publisher | IOP Publishing Ltd |
| Funding Organization | National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809 ; National Natural Science Foundation of China |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7149 |
| Collection | 射电天文研究室_天体化学研究团组 |
| Corresponding Author | Yang, Chuan-Lu |
| Affiliation | 1.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 3.Chinese Acad Sci, Key Lab Radio Astron, Urumqi 830011, Peoples R China |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation GB/T 7714 | Yu, Meng-Yuan,Yang, Chuan-Lu,Li, Xiaohu,et al. Tl2XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms[J]. JOURNAL OF PHYSICS D-APPLIED PHYSICS,2025,58(4):045506. |
| APA | Yu, Meng-Yuan,Yang, Chuan-Lu,Li, Xiaohu,Liu, Yuliang,&Zhao, Wenkai.(2025).Tl2XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms.JOURNAL OF PHYSICS D-APPLIED PHYSICS,58(4),045506. |
| MLA | Yu, Meng-Yuan,et al."Tl2XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms".JOURNAL OF PHYSICS D-APPLIED PHYSICS 58.4(2025):045506. |
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| Yu-2025-Tl2XY (X, Y （2371KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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