Jiong Yang
1 Materials Genome Institute, Shanghai University, Shanghai, 200444, China
2 Zhejiang Laboratory, Hangzhou, Zhejiang 311100, China 

EXTENDED ABSTRACT: Mathub-3d and MatHub-2d are the computational materials repositories independently developed by Shanghai University under the guidance of materials genomics. MatHub-3d aims at the electrical and thermal transport properties, including over 80,000 entries crystal structures, over 30,000 entries electronic structure, over 1 Ok entries of electrical transport properties and some other properties based on the first-principles.[l] This report mainly focuses on the high-throughput calculations in thermoelectric materials based on MatHub-3d repository. By applying the pre-developed thermoelectric transport calculation program, TransOpt,[2] we have obtained new thermoelectric materials systems from multiple material systems using high throughput calculations on thermoelectric properties.[3] Recently, we put forward the idea of "Functional-unit design" that directly takes the dominant performance descriptor as the screening criterion. For example, unit of linear triatomic resonant bonds has large lattice aha皿onicity and strong band asymmetry, both of which are beneficial to improve the thermoelectric figure of merit for systems. The predicted system K5CuSb2 has the figure of merit of 1.3.[4] In addition, this report will also report on the machine learning potential function library to be published on MatHub-3d.
Keywords: MatHub-3d, high throughput calculations, Functional-unit design
REFERENCES
[l] M. Yao, J. Yang et al., Scientific Data, 2021, 8, 236

[2] X. Li, J. Yang, et al., Computational Materials Science, 2021, 186, 110074

[3] Y. Jin, J. Yang, and L. Xi, et al., NPJ Comput. Mater. 2023, 9, 190

[4] J. Ji, J. Yang and W. Zhang, et al., Journal of the American Chemical Society, 2022, 144, 18552