Investigations of structural, electronic, magnetic, and thermoelectric properties of laves phase intermetallic XZn2(X=Zr/Hf) compound: DFT study

Abstract

Thermoelectric materials are a good source of sustainable energy. XZn2 (X = Zr/Hf) intermetallic compounds for the utilization of high temperature thermoelectric applications were examined using the Density functional theory (DFT) method. The good source of free electrons present in thelaves phase intermetallic compound are greatly enhanced the electrical conductivity and thermo-power. The first-principles calculation-based density functional theory is used to investigate the structural, electronic, magnetic, and thermoelectric properties of XZn2 (X = Zr/Hf) crystallizes with a face-centered cubic structure and it's a d-band itinerant ferromagnetic compound. High electronic density near the Fermi level in the both compounds confirms the metallic nature of the compounds. Positive Seebeck coefficients for ZrZn2 (∼84 μV/K) and HfZn2 (∼15 μV/K) confirm the presence of P-type charge carriers in the compounds. The power factor for the HfZn2(∼2.16×1010w/mK2s ) compound is relatively high compared to ZrZn2(∼1.22×1010w/mK2s ) at the order of 1200 K.