[11p-N304-1~13] 13.2 Exploratory Materials, Physical Properties, Devices

△ [11p-N304-13] First-principles calculations of the thermoelectric transport properties
of isoelectronic impurity doped α-SrSi₂

〇(M2)Masato Yamaguchi¹, Daishi Shiojiri¹, Naomi Hirayama², Yoji Imai¹, Tsutomu Iida¹ (1.Tokyo Univ. of Sci., 2.Shimane Univ.)

Keywords:Strontium silicide, Hybrid functional, First-principles calculations

Thermoelectric semiconductors with precisely designed electronic structures are required for highly efficient energy-recycling societies. As a solution to the underestimation of the bandgap value, which is the most serious problem of first-principles calculations based on the density functional theory, especially for narrow-gap materials, in this study, we compared the performance of three different hybrid functionals for describing narrow-gap semiconductors. Furthermore, we investigate the doping effects of isoelectronic impurities on the thermoelectric transport properties of extremely narrow-gap semiconducting α-SrSi₂. By adopting the Gaussian–Perdew–Burke–Ernzerhof hybrid functional, the analysis clarifies the relationship between the lattice distortion and electronic structure in isoelectric impurity doped α-SrSi₂ and elucidates the thermoelectric transport properties.