Electronic and crystal structures of thermoelectric CaMgSi intermetallic compound

Abstract

We investigated the electronic and crystal structures of a new thermoelectric material, CaMgSi compound, by using synchrotron radiation photoemission spectroscopy (SR-PES), synchrotron radiation X-ray powder diffraction (SR-XRD) measurements, and electronic band structure calculation to understand the way leading to improvement in the thermoelectric properties of this material. Electronic band structure calculation of the CaMgSi compound using the crystal structure determined from SR-XRD measurement showed a semi-metallic electronic structure with a pseudo-gap at the Fermi level. In contrast to the predicted semi-metallic electronic structure, the SR-PES results showed a small semiconductor-like gap at the Fermi level. This result revealed that the CaMgSi compound is a Mott-type insulator owing to strongly correlated electrons effect in the Ca 3d and Mg 3p states being well hybridized with those in the Si 3p states. The observed electronic structure of the CaMgSi compound suggests that an optimal carrier doping exists to best control the n- and p-type thermoelectric properties and enhance the power factors.