中国物理B ›› 2023, Vol. 32 ›› Issue (10): 107304-107304.doi: 10.1088/1674-1056/ace314

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Strong anharmonicity-assisted low lattice thermal conductivities and high thermoelectric performance in double-anion Mo2AB2 (A = S, Se, Te; B=Cl, Br, I) semiconductors

Haijun Liao(廖海俊)1, Le Huang(黄乐)1,2,†, Xing Xie(谢兴)4, Huafeng Dong(董华锋)2,3, Fugen Wu(吴福根)1, Zhipeng Sun(孙志鹏)1,‡, and Jingbo Li(李京波)5,§   

  1. 1 School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China;
    2 Guangdong Provincial Key Laboratory of Information Photonics Technology, Guangdong University of Technology, Guangzhou 510006, China;
    3 School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China;
    4 School of Physics and Electronics, Hunan Key Laboratory for Super-microstructure and Ultrafast Process, Central South University, Changsha 410083, China;
    5 College of Optical Science and Engineering, Zhejiang University, Hangzhou 310027, China
  • 收稿日期:2023-03-27 修回日期:2023-06-07 接受日期:2023-06-30 出版日期:2023-09-21 发布日期:2023-09-22
  • 通讯作者: Le Huang, Zhipeng Sun, Jingbo Li E-mail:huangle@gdut.edu.cn;zpsunxj@163.com;jbli@zju.edu.cn
  • 基金资助:
    Project supported by the Science and Technology Program of Guangzhou City (Grant Nos. 202102020389 and 202103030001), the Fund of Guangdong Provincial Key Laboratory of Information Photonics Technology (Grant No. 2020B121201011), and the National Natural Science Foundation of China (Grant Nos. 11804058 and 12064027). We also thank the Center of Campus Network & Modern Educational Technology, Guangdong University of Technology, Guangdong, China, for providing computational resources and technical support for this work.

Strong anharmonicity-assisted low lattice thermal conductivities and high thermoelectric performance in double-anion Mo2AB2 (A = S, Se, Te; B=Cl, Br, I) semiconductors

Haijun Liao(廖海俊)1, Le Huang(黄乐)1,2,†, Xing Xie(谢兴)4, Huafeng Dong(董华锋)2,3, Fugen Wu(吴福根)1, Zhipeng Sun(孙志鹏)1,‡, and Jingbo Li(李京波)5,§   

  1. 1 School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China;
    2 Guangdong Provincial Key Laboratory of Information Photonics Technology, Guangdong University of Technology, Guangzhou 510006, China;
    3 School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China;
    4 School of Physics and Electronics, Hunan Key Laboratory for Super-microstructure and Ultrafast Process, Central South University, Changsha 410083, China;
    5 College of Optical Science and Engineering, Zhejiang University, Hangzhou 310027, China
  • Received:2023-03-27 Revised:2023-06-07 Accepted:2023-06-30 Online:2023-09-21 Published:2023-09-22
  • Contact: Le Huang, Zhipeng Sun, Jingbo Li E-mail:huangle@gdut.edu.cn;zpsunxj@163.com;jbli@zju.edu.cn
  • Supported by:
    Project supported by the Science and Technology Program of Guangzhou City (Grant Nos. 202102020389 and 202103030001), the Fund of Guangdong Provincial Key Laboratory of Information Photonics Technology (Grant No. 2020B121201011), and the National Natural Science Foundation of China (Grant Nos. 11804058 and 12064027). We also thank the Center of Campus Network & Modern Educational Technology, Guangdong University of Technology, Guangdong, China, for providing computational resources and technical support for this work.

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摘要： The thermoelectric properties of layered Mo$_{2}AB_{2}$ ($A={\rm S}$, Se, Te; $B={\rm Cl}$, Br, I) materials are systematically investigated by first-principles approach. Soft transverse acoustic modes and direct Mo d-Mo d couplings give rise to strong anharmonicities and low lattice thermal conductivities. The double anions with distinctly different electronegativities of Mo$_{2}AB_{2}$ monolayers can reduce the correlation between electron transport and phonon scattering, and further benefit much to their good thermoelectric properties. Thermoelectric properties of these Mo$_{2}AB_{2}$ monolayers exhibit obvious anisotropies due to the direction-dependent chemical bondings and transport properties. Furthermore, their thermoelectric properties strongly depend on carrier type (n-type or p-type), carrier concentration and temperature. It is found that n-type Mo$_{2}AB_{2}$ monolayers can be excellent thermoelectric materials with high electric conductivity, $\sigma $, and figures of merit, $ZT$. Choosing the types of $A$ and $B$ anions of Mo$_{2}AB_{2}$ is an effective strategy to optimize their thermoelectric performance. These results provide rigorous understanding on thermoelectric properties of double-anions compounds and important guidance for achieving high thermoelectric performance in multi-anion compounds.

关键词: thermoelectricity, anharmonicity, lattice thermal conductivity, anisotropy, first-principles calculations

Abstract: The thermoelectric properties of layered Mo$_{2}AB_{2}$ ($A={\rm S}$, Se, Te; $B={\rm Cl}$, Br, I) materials are systematically investigated by first-principles approach. Soft transverse acoustic modes and direct Mo d-Mo d couplings give rise to strong anharmonicities and low lattice thermal conductivities. The double anions with distinctly different electronegativities of Mo$_{2}AB_{2}$ monolayers can reduce the correlation between electron transport and phonon scattering, and further benefit much to their good thermoelectric properties. Thermoelectric properties of these Mo$_{2}AB_{2}$ monolayers exhibit obvious anisotropies due to the direction-dependent chemical bondings and transport properties. Furthermore, their thermoelectric properties strongly depend on carrier type (n-type or p-type), carrier concentration and temperature. It is found that n-type Mo$_{2}AB_{2}$ monolayers can be excellent thermoelectric materials with high electric conductivity, $\sigma $, and figures of merit, $ZT$. Choosing the types of $A$ and $B$ anions of Mo$_{2}AB_{2}$ is an effective strategy to optimize their thermoelectric performance. These results provide rigorous understanding on thermoelectric properties of double-anions compounds and important guidance for achieving high thermoelectric performance in multi-anion compounds.

Key words: thermoelectricity, anharmonicity, lattice thermal conductivity, anisotropy, first-principles calculations

中图分类号:  (Thermoelectric effects)

  • 73.50.Lw
63.22.-m (Phonons or vibrational states in low-dimensional structures and nanoscale materials) 73.22.-f (Electronic structure of nanoscale materials and related systems) 72.10.-d (Theory of electronic transport; scattering mechanisms)