Xu Guiying, Xin Jiakai, Deng Hao, Shi Ran, Zhang Guangbing, Zou Ping
Beijing Municipal Key Lab. of Advanced Energy Materials and Technology, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China.
School of Materials Science and Engineering, Guizhou Minzu University, Guiyang 550025, China.
Materials (Basel). 2023 Aug 1;16(15):5399. doi: 10.3390/ma16155399.
Thermoelectric (TE) materials are an important class of energy materials that can directly convert thermal energy into electrical energy. Screening high-performance thermoelectric materials and improving their TE properties are important goals of TE materials research. Based on the objective relationship among the molar Gibbs free energy (G), the chemical potential, the Fermi level, the electronegativity (X) and the TE property of a material, a new method for screening TE materials with high throughput is proposed. This method requires no experiments and no first principle or Ab initio calculation. It only needs to find or calculate the molar Gibbs free energy and electronegativity of the material. Here, by calculating a variety of typical and atypical TE materials, it is found that the molar Gibbs free energy of BiTe and SbTe from 298 to 600 K (G = -130.20-248.82 kJ/mol) and the electronegativity of BiTe and SbTe and PbTe (X = 1.802.21) can be used as criteria to judge the potential of materials to become high-performance TE materials. For good TE compounds, G and X are required to meet the corresponding standards at the same time. By taking G = -130.20-248.82 kJ/mol and X = 1.802.21 as screening criteria for high performance TE materials, it is found that the G and X of all 15 typical TE materials and 9 widely studied TE materials meet the requirement very well, except for the X of MgSi, and 64 pure substances are screened as potential TE materials from 102 atypical TE materials. In addition, with reference to their electronegativity, 44 pure substances are selected directly from a thermochemical data book as potential high-performance TE materials. A particular finding is that several carbides, such as BeC, CaC, BaC, SmC, TaC and NbC, may have certain TE properties. Because the G and X of pure substances can be easily found in thermochemical data books and calculated using the X of pure elements, respectively, the G and X of materials can be used as good high-throughput screening criteria for predicting TE properties.
热电（TE）材料是一类重要的能量材料，能够直接将热能转化为电能。筛选高性能热电材料并改善其热电性能是热电材料研究的重要目标。基于材料的摩尔吉布斯自由能（G）、化学势、费米能级、电负性（X）与热电性能之间的客观关系，提出了一种高通量筛选热电材料的新方法。该方法无需实验，也无需第一性原理或从头计算。只需要找到或计算材料的摩尔吉布斯自由能和电负性。在此，通过计算多种典型和非典型的热电材料，发现BiTe和SbTe在298至600 K时的摩尔吉布斯自由能（G = -130.20-248.82 kJ/mol）以及BiTe、SbTe和PbTe的电负性（X = 1.802.21）可作为判断材料成为高性能热电材料潜力的标准。对于优良的热电化合物，G和X需要同时满足相应标准。以G = -130.20-248.82 kJ/mol和X = 1.802.21作为高性能热电材料的筛选标准，发现除MgSi的X值外，15种典型热电材料和9种广泛研究的热电材料的G和X均非常符合要求，并且从102种非典型热电材料中筛选出64种纯物质作为潜在的热电材料。此外，参照它们的电负性，直接从一本热化学数据手册中选取44种纯物质作为潜在的高性能热电材料。一个特别的发现是，几种碳化物，如BeC、CaC、BaC、SmC、TaC和NbC，可能具有一定的热电性能。由于纯物质的G和X可以分别在热化学数据手册中轻松找到并使用纯元素的X进行计算，材料的G和X可作为预测热电性能的良好高通量筛选标准。
