Dataset of the crystal structures, electrical transport properties, and first-principles electronic structures of GeTe-rich GeTe-Sb2Te3 thermoelectric materials

Abstract

The data presented in this article relate to the research article entitled “Superior room-temperature power factor in GeTe systems via multiple valence band convergence to a narrow energy range” [T. Oku et al., Mater. Today Phys. 20 (2021) 100484 (10.1016/j.mtphys.2021.100484)]. Polycrystalline (GeTe)nSb2Te3 (n = 10, 12, 16, 20, and 24) bulk samples were prepared by melting and annealing. The Ge defect concentration of each composition was estimated from Rietveld refinement of the synchrotron X-ray powder diffraction patterns. Electrical properties, such as the electrical resistivity and Seebeck coefficient, were measured from three specimens of each composition to confirm reproducibility. Electronic-band-structure parameters and electronic density-of-states of each composition were obtained by first-principles calculations.

Keywords

• Germanium telluride
• First-principles calculation
• Rietveld refinement
• Ge defect
• Synchrotron X-ray powder diffraction
• Data description