Thermoelectric properties of Rashba compounds KSnX (X = Sb, Bi)

Abstract

Here, we have presented the results of the detailed theoretical study of thermoelectric properties of two Rashba compounds KSnSb and KSnBi using first principles calculations based on density functional theory and Boltzmann transport theory taking spin–orbit coupling (SOC) into account. As these compounds have layered-type crystal structures, their transport parameters are found to be highly anisotropic. For KSnBi (KSnSb), the calculated lattice thermal conductivity [Formula: see text] along its crystallographic c axis is found to have ultralow value of 0.49 W m−1 K−1 (0.78 W m−1 K−1) even at room temperature, whereas almost twofold larger value of [Formula: see text] is estimated along its crystallographic a axis. However, large values of other transport parameters like electrical conductivity [Formula: see text] and thermopower S desirable for a high power factor [Formula: see text] are found along the a axis of these compounds. For KSnSb, the optimum a axis [Formula: see text] can be reachable for an electron concentration of 3.3 × 1019 cm−3 and at a temperature of 800 K. Comparable value of optimum a axis [Formula: see text] is also noted for KSnBi despite its strong susceptibility to bipolar conduction. Both these non-centrosymmetric compounds exhibit SOC-driven Rashba spin splitting of electronic bands, which affects both thermopower and electrical conductivity of these compounds. However, such Rashba spin splitting induced change in thermopower is almost negated by the concomitant change in electrical conductivity, resulting in no appreciable impact on power factor and hence [Formula: see text] of the studied compounds.