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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

文献类型：期刊论文

作者Yu, Meng-Yuan1; Yang, Chuan-Lu1,2; Li, Xiaohu2,3; Liu, Yuliang1; Zhao, Wenkai1
刊名JOURNAL OF PHYSICS D-APPLIED PHYSICS
出版日期2025-01-27
卷号58期号:4页码:045506
关键词multiple scattering carrier transport thermoelectric properties bipolar effect full-band
ISSN号0022-3727
DOI10.1088/1361-6463/ad8ce8
产权排序2
英文摘要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.
WOS关键词BOLTZMANN TRANSPORT-EQUATION ; SEMICONDUCTORS ; DYNAMICS ; SOLVER
资助项目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研究方向Physics
语种英语
WOS记录号WOS:001354511600001
出版者IOP Publishing Ltd
资助机构National Natural Science Foundation of Chinahttp://dx.doi.org/10.13039/501100001809 ; National Natural Science Foundation of China
源URL[http://ir.xao.ac.cn/handle/45760611-7/7148]  
专题天体化学研究团组
通讯作者Yang, Chuan-Lu
作者单位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
推荐引用方式
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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来源：新疆天文台

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