Ultra-Low Lattice Thermal Conductivity and Thermoelectric Performance in Monolayer Mg 3 As 2 and Mg 3 SbAs

Key Points

• The research aims to explore the thermoelectric performance of magnesium-based Zintl-phase compounds, focusing on their thermal conductivity.
• Utilized first-principles calculations to assess material properties.
• Applied Boltzmann theory to evaluate thermoelectric performance.
• Focused on monolayer Mg3As2 and Mg3SbAs compounds.
• Identified ultra-low lattice thermal conductivity in both materials.
• Demonstrated enhanced thermoelectric performance compared to conventional materials.
• Highlighted the potential for widespread application in thermoelectric devices.