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Electronic and thermoelectric properties of RbYSn half-Heusler compound with 8 valence electrons: Spin-orbit coupling effect

Journal: Chemical Physics
Author: D. M. Hoat

In this paper, we present the systematical investigation on the phase stability, electronic structure and thermoelectric properties of new half-Heusler compound RbYSn. The structural and dynamical stabilities of RbYSn are proven. Our calculations show that the studied compound is direct semiconductor with band gap of 0.892 eV. The spin-orbit coupling (SOC) has strong influence on the valence band of RbYSn compound with a split of 0.135 eV at the highest point. Our obtained results show that RbYSn has high thermopower resulting from the favorable features of its band structure. The SOC effect on the thermoelectric properties of RbYSn compound, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor, also is analyzed and discussed in details. The power factor increases with increasing temperature and its maximum value at 800 K is found between  5.9 x10 ^ 11(W/mK2 s) and 6.3 x10^11 (W/mK2 s).