Xie Liangjun, Yin Li, Yu Yuan, Peng Guyang, Song Shaowei, Ying Pingjun, Cai Songting, Sun Yuxin, Shi Wenjing, Wu Hao, Qu Nuo, Guo Fengkai, Cai Wei, Wu Haijun, Zhang Qian, Nielsch Kornelius, Ren Zhifeng, Liu Zihang, Sui Jiehe
State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001, China.
School of Materials Science and Engineering, and Institute of Materials Genome and Big Data, Harbin Institute of Technology, Shenzhen 518055, China.
Science. 2023 Nov 24;382(6673):921-928. doi: 10.1126/science.adg8392. Epub 2023 Nov 23.
Thermoelectric interface materials (TEiMs) are essential to the development of thermoelectric generators. Common TEiMs use pure metals or binary alloys but have performance stability issues. Conventional selection of TEiMs generally relies on trial-and-error experimentation. We developed a TEiM screening strategy that is based on phase diagram predictions by density functional theory calculations. By combining the phase diagram with electrical resistivity and melting points of potential reaction products, we discovered that the semimetal MgCuSb is a reliable TEiM for high-performance MgAgSb. The MgCuSb/MgAgSb junction exhibits low interfacial contact resistivity (ρ <1 microhm square centimeter) even after annealing at 553 kelvin for 16 days. The fabricated two-pair MgAgSb/MgBiSb module demonstrated a high conversion efficiency of 9.25% under a 300 kelvin temperature gradient. We performed an international round-robin testing of module performance to confirm the measurement reliability. The strategy can be applied to other thermoelectric materials, filling a vital gap in the development of thermoelectric modules.
热电界面材料（TEiMs）对于热电发电机的发展至关重要。常见的TEiMs使用纯金属或二元合金，但存在性能稳定性问题。传统的TEiMs选择通常依赖于反复试验。我们开发了一种基于密度泛函理论计算的相图预测的TEiM筛选策略。通过将相图与潜在反应产物的电阻率和熔点相结合，我们发现半金属MgCuSb是用于高性能MgAgSb的可靠TEiM。即使在553开尔文下退火16天后，MgCuSb/MgAgSb结仍表现出低界面接触电阻率（ρ<1微欧平方厘米）。制造的两对MgAgSb/MgBiSb模块在300开尔文温度梯度下表现出9.25%的高转换效率。我们对模块性能进行了国际循环测试，以确认测量的可靠性。该策略可应用于其他热电材料，填补了热电模块开发中的一个重要空白。
