High-Throughput Screening for Advanced Thermoelectric Materials: Diamond-Like ABX₂ Compounds

Area of Science:

• Materials Science
• Computational Materials Science
• Solid-State Physics

Background:

• High-throughput (HTP) calculations offer a powerful approach for discovering new functional materials.
• Understanding the electronic structure and thermoelectric properties of ABX2 compounds is crucial for energy applications.

Purpose of the Study:

• To employ an HTP framework to investigate the electronic structures and p-type thermoelectric properties of ABX2 compounds with diamond-like structures.
• To identify novel ABX2 materials with high thermoelectric performance (ZT values).

Main Methods:

• Utilized a high-throughput computational framework to screen 84,908 entries from the Materials Informatics Platform, selecting 65 for detailed study.
• Analyzed electronic structures and chemical bonding to understand charge transport mechanisms.
• Calculated electrical and thermal transport properties, including Seebeck coefficient, electrical conductivity, and lattice thermal conductivity (using the Slack model).

Main Results:

• Identified a dominant conductive network formed by the anion X sublattice influencing electrical transport.
• Pnictide compounds exhibit higher electrical conductivity and power factors due to smaller effective masses and higher electronic group velocities compared to chalcogenides.
• Predicted 12 novel p-type and n-type ABX2 materials with potentially high figure of merit (ZT) values.

Conclusions:

• The HTP approach effectively identifies promising materials and underlying trends in ABX2 compounds.
• Anion sublattice plays a critical role in the electrical transport properties of these materials.
• The study successfully predicted new ABX2 materials with significant potential for thermoelectric applications.