First-principles investigation of structural, electronic and thermoelectric properties of SmMg2X2 (X = P, As, Sb, Bi) zintl compounds

Structure complexity, adequate electronic character and congenital lower thermal conductivity of zintl phases result in designing thermoelectrics of tremendous efficiency. Such qualities of zintl phases embolden us to present a detailed study of SmMg₂X₂ (X = P, As, Sb, Bi) zintl compounds by first principles. The structural characteristics fit well with the existing data. Electronic properties of titled compounds are scrutinized by adopting PBE-GGA, TB-mBJ and hybrid (YS-PBE0) potentials. The band structure calculations through TB-mBJ and hybrid (YS-PBE0) proclaim the semiconducting behavior of compounds and there is a shrinkage of band gap by changing X anion from P to Bi. The density of states (DOS) calculation reveals that there is a major contribution of Sm-f states and Mg atom in valence band while in conduction band, the prominent role is offered by Sm-d states and p states of X anion. Similarly, the temperature-dependent thermoelectric properties are scrutinized by using BoltzTraP2 code embedded within WIEN2k software for with and without spin–orbit coupling (SOC) and also through hybrid (YS-PBE0) functional. SOC, but even more hybrid functional, has been shown to have a significant effect on the transport behavior. Optimized values of carriers’ concentration are achieved which subsidize thermoelectric parameters like power factor (PF), Seebeck coefficient ($S)$ and thermoelectric figure of merit (ZT) at elevated temperature. The compounds show excellent thermoelectric performance in the studied temperature range.