The MatHub-3d first-principles repository and the applications on thermoelectrics

Abstract

Following the Materials Genome Initiative project, materials research has embarked a new research paradigm centered around material repositories, significantly accelerating the discovery of novel materials, such as thermoelectrics. Thermoelectric materials, capable of directly converting heat into electricity, are garnering increasing attention in applications like waste heat recovery and refrigeration. To facilitate research in this emerging paradigm, we have established the Materials Hub with Three-Dimensional Structures (MatHub-3d) repository, which serves as the foundation for high-throughput (HTP) calculations, property analysis, and the design of thermoelectric materials. In this review, we summarize recent advancements in thermoelectric materials powered by the MatHub-3d, specifically HTP calculations of transport properties and material design on key factors. For HTP calculations, we develop the electrical transport package for HTP purpose, and utilize it for materials screening. In some works, we investigate the relationship between transport properties and chemical bonds for particular types of thermoelectric compounds based on HTP results, enhancing the fundamental understanding about interested compounds. In our work associated with material design, we primarily utilize key factors beyond transport properties to further expedite materials screening and speedily identify specific materials for further theoretical/experimental analyses. Finally, we discuss the future developments of the MatHub-3d and the evolving directions of database-driven thermoelectric research.