Iron based Efficient Room Temperature Thermoelectric Materials: A DFT Study on FeXSn (X = Nb, Ta) Half-Heusler Alloys

Key Points

• To explore the thermoelectric properties of FeXSn half-Heusler alloys using density functional theory.
• Conducted first-principles density functional theory analysis
• Performed structural optimization of FeXSn alloys
• Analyzed lattice parameters in the cubic F–43m phase
• Identified optimal equilibrium lattice parameters for the alloys
• Found promising thermoelectric characteristics at room temperature
• Demonstrated efficient energy conversion potential of the materials