Thermoelectric properties of Heusler ferrimagnetic semiconductors CrVXAl (X = Ti, Zr or Hf): A theoretical investigation using r[formula omitted]SCAN functional.

The current theoretical study explores the physical properties of quaternary Heusler ferrimagnetic semiconductors, specifically CrVTiAl, CrVZrAl, and CrVHfAl. Using first-principles calculations, we conduct a comprehensive analysis of the structural, electronic, and thermoelectric properties at different temperatures (300 K , 600 K , and 900 K) employing the r 2 SCAN functional. Furthermore, we investigate the impact of various types of doping on thermoelectric performance and efficiency of these Heusler compounds. Our results demonstrate the tunability of the thermoelectric properties of these Heusler compounds, emphasizing the critical role of carrier concentration, and provide valuable insights for the design and improvement of thermoelectric properties for thermoelectric applications. [Display omitted] [ABSTRACT FROM AUTHOR]