Vacancies tailoring lattice anharmonicity of Zintl-type thermoelectrics

Jinfeng Zhu, Qingyong Ren (), Chen Chen, Chen Wang, Mingfang Shu, Miao He, Cuiping Zhang, Manh Duc Le, Shuki Torri, Chin-Wei Wang, Jianli Wang, Zhenxiang Cheng, Lisi Li, Guohua Wang, Yuxuan Jiang, Mingzai Wu, Zhe Qu, Xin Tong (), Yue Chen (), Qian Zhang () and Jie Ma ()
Additional contact information
Jinfeng Zhu: Shanghai Jiao Tong University
Qingyong Ren: Chinese Academy of Sciences
Chen Chen: Harbin Institute of Technology
Chen Wang: The University of Hong Kong
Mingfang Shu: Shanghai Jiao Tong University
Miao He: High Magnetic Field Laboratory of Chinese Academy of Sciences (CHMFL), HFIPS, CAS
Cuiping Zhang: Shanghai Jiao Tong University
Manh Duc Le: Didcot
Shuki Torri: High Energy Accelerator Research Organization (KEK), Tokai
Chin-Wei Wang: National Synchrotron Radiation Research Center
Jianli Wang: Jilin University
Zhenxiang Cheng: University of Wollongong, Innovation Campus
Lisi Li: Chinese Academy of Sciences
Guohua Wang: Shanghai Jiao Tong University
Yuxuan Jiang: Anhui University
Mingzai Wu: Anhui University
Zhe Qu: High Magnetic Field Laboratory of Chinese Academy of Sciences (CHMFL), HFIPS, CAS
Xin Tong: Chinese Academy of Sciences
Yue Chen: The University of Hong Kong
Qian Zhang: Harbin Institute of Technology
Jie Ma: Shanghai Jiao Tong University

Nature Communications, 2024, vol. 15, issue 1, 1-11

Abstract: Abstract While phonon anharmonicity affects lattice thermal conductivity intrinsically and is difficult to be modified, controllable lattice defects routinely function only by scattering phonons extrinsically. Here, through a comprehensive study of crystal structure and lattice dynamics of Zintl-type Sr(Cu,Ag,Zn)Sb thermoelectric compounds using neutron scattering techniques and theoretical simulations, we show that the role of vacancies in suppressing lattice thermal conductivity could extend beyond defect scattering. The vacancies in Sr2ZnSb2 significantly enhance lattice anharmonicity, causing a giant softening and broadening of the entire phonon spectrum and, together with defect scattering, leading to a ~ 86% decrease in the maximum lattice thermal conductivity compared to SrCuSb. We show that this huge lattice change arises from charge density reconstruction, which undermines both interlayer and intralayer atomic bonding strength in the hierarchical structure. These microscopic insights demonstrate a promise of artificially tailoring phonon anharmonicity through lattice defect engineering to manipulate lattice thermal conductivity in the design of energy conversion materials.

Date: 2024
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DOI: 10.1038/s41467-024-46895-4

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