Exploration of some physical properties of new half-Heusler compounds BiXSr (X = Li and K) using first-principles calculations

Key Points

• This research aims to evaluate the thermoelectric properties and thermal conductivities of BiXSr compounds.
• First-principles calculations were employed to analyze the thermoelectric properties.
• Lattice thermal conductivity and electronic thermal conductivity were calculated at various temperatures.
• The ZT e ratio was assessed for the compounds BiLiSr and BiKSr.
• Quantitative values of lattice thermal conductivity and electronic thermal conductivity were obtained.
• The ZT e ratio for both compounds was calculated, indicating thermoelectric efficiency.
• Properties varied significantly with temperature, suggesting temperature-dependent performance.