Plasticity in single-crystalline Mg3Bi2 thermoelectric material

• 成果类型: Article
• 署名作者: Zhao, Peng; Xue, Wenhua; Zhang, Yue; Zhi, Shizhen; Ma, Xiaojing; Qiu, Jiamin; Zhang, Tianyu; Ye, Sheng; Mu, Huimin; Cheng, Jinxuan; Wang, Xiaodong; Hou, Shuaihang; Zhao, Lijia; Xie, Guoqiang; Cao, Feng; Liu, Xingjun; Mao, Jun; Fu, Yuhao; Wang, Yumei; Zhang, Qian
• 署名单位: Harbin Institute of Technology; Harbin Institute of Technology; Chinese Academy of Sciences; Institute of Physics, CAS; Jilin University; Harbin Institute of Technology; Northeastern University - China; Harbin Institute of Technology; Harbin Institute of Technology; Songshan Lake Materials Laboratory
• 刊物名称: Nature
• ISSN/ISSBN: 0028-6466
• DOI: 10.1038/s41586-024-07621-8
• 发表日期: 2024-07-25
• 页码: 777-+
• 关键词: total-energy calculations; plane-wave; slip; tool; semiconductor; wannier90; BEHAVIOR; program; alloys; cohp

摘要

Most of the state-of-the-art thermoelectric materials are inorganic semiconductors. Owing to the directional covalent bonding, they usually show limited plasticity at room temperature(1,2), for example, with a tensile strain of less than five per cent. Here we discover that single-crystalline Mg3Bi2 shows a room-temperature tensile strain of up to 100 per cent when the tension is applied along the (0001) plane (that is, the ab plane). Such a value is at least one order of magnitude higher than that of traditional thermoelectric materials and outperforms many metals that crystallize in a similar structure. Experimentally, slip bands and dislocations are identified in the deformed Mg3Bi2, indicating the gliding of dislocations as the microscopic mechanism of plastic deformation. Analysis of chemical bonding reveals multiple planes with low slipping barrier energy, suggesting the existence of several slip systems in Mg3Bi2. In addition, continuous dynamic bonding during the slipping process prevents the cleavage of the atomic plane, thus sustaining a large plastic deformation. Importantly, the tellurium-doped single-crystalline Mg3Bi2 shows a power factor of about 55 microwatts per centimetre per kelvin squared and a figure of merit of about 0.65 at room temperature along the ab plane, which outperforms the existing ductile thermoelectric materials(3,4).