Wenzhou TE: A First-Principle-Calculated Thermoelectric Materials Database.

Area of Science:

• Computational Materials Science
• Materials Informatics
• Solid State Physics

Background:

• The Materials Genome Project has spurred computational materials databases.
• Thermoelectric figure of merit (ZT) quantifies material performance but is computationally complex.
• Efficient ZT calculation is crucial for advancing thermoelectric materials.

Purpose of the Study:

• To develop a computational database for thermoelectric materials.
• To streamline the assessment of thermoelectric performance.
• To accelerate the discovery and application of novel thermoelectric materials.

Main Methods:

• Utilized K-means clustering for initial material structure classification based on bandgap.
• Performed high-throughput first-principle calculations for narrow-bandgap semiconductors.
• Integrated modules for deformation potential, electrical transport, mechanical, and thermodynamic properties.

Main Results:

• Established a comprehensive database of thermoelectric materials properties.
• Developed a search webpage for easy access and visualization of material data.
• Demonstrated a framework for efficient computational screening of thermoelectric materials.

Conclusions:

• The developed database and framework simplify ZT value acquisition.
• This approach accelerates research progress in thermoelectric materials.
• The methodology can inspire similar databases for other material classes.