Jia Tiantian, Feng Zhenzhen, Guo Shuping, Zhang Xuemei, Zhang Yongsheng
Key laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, 230031 Hefei, P. R. China.
Science Island Branch of Graduate School, University of Science and Technology of China, 230026 Hefei, P. R. China.
ACS Appl Mater Interfaces. 2020 Mar 11;12(10):11852-11864. doi: 10.1021/acsami.9b23297. Epub 2020 Feb 28.
The high-throughput (HT) computational method is a useful tool to screen high-performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and establish an electrical descriptor (χ) characterized by the carrier effective masses based on the simple rigid band approximation. The descriptor (χ) can be used to reasonably represent the maximum power factor without solving the electron Boltzmann transport equation. Additionally, the Grüneisen parameter (γ), a descriptor of the lattice anharmonicity and lattice thermal conductivity, is efficiently evaluated using the elastic properties, omitting the costly phonon calculations. Applying two descriptors (χ and γ) to binary chalcogenides, we HT compute 243 semiconductors and screen 50 promising thermoelectric materials. For these theoretically determined compounds, we successfully predict some previously experimentally and theoretically investigated promising thermoelectric materials. Additionally, 9 -type and 14 -type previously unreported binary chalcogenides are also predicted as promising thermoelectric materials. Our work provides not only new thermoelectric candidates with perfect crystalline structure for the future investigations but also reliable descriptors to HT screen high-performance thermoelectric materials.
高通量（HT）计算方法是筛选高性能功能材料的有用工具。在这项工作中，我们使用单带模型下的形变势方法，评估了载流子弛豫时间，并基于简单的刚性带近似建立了以载流子有效质量为特征的电学描述符（χ）。该描述符（χ）可用于合理表示最大功率因子，而无需求解电子玻尔兹曼输运方程。此外，使用弹性性质有效地评估了格林爱森参数（γ），它是晶格非谐性和晶格热导率的描述符，省去了昂贵的声子计算。将两个描述符（χ和γ）应用于二元硫族化物，我们对243种半导体进行了高通量计算，并筛选出50种有前景的热电材料。对于这些理论确定的化合物，我们成功预测了一些先前经过实验和理论研究的有前景的热电材料。此外，还预测了9种和14种先前未报道的二元硫族化物作为有前景的热电材料。我们的工作不仅为未来的研究提供了具有完美晶体结构的新型热电候选材料，还为高通量筛选高性能热电材料提供了可靠的描述符。
