Dataset of the crystal structures, electrical transport properties, and first-principles electronic structures of GeTe-rich GeTe-Sb2Te3 thermoelectric materials
Tomohiro Oku,
Hiroki Funashima,
Shogo Kawaguchi,
Yoshiki Kubota,
Atsuko Kosuga
Affiliations
Tomohiro Oku
Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan; Corresponding author.
Hiroki Funashima
Department of Comprehensive Engineering, Kindai University Technical College, Mie, Nabari 518-0459, Japan
Shogo Kawaguchi
Diffraction and Scattering Division, Japan Synchrotron Radiation Research Institute (JASRI), Sayo-gun, Hyogo 679-5198, Japan
Yoshiki Kubota
Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan
Atsuko Kosuga
Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan; Japan Science and Technology Agency (JST), PRESTO, Kawaguchi, Saitama 332-0012, Japan; Corresponding author at: Department of Physical Science, Graduate School of Science, Osaka Prefecture University, Sakai, Osaka 599-8531, Japan.
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.
