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

[11p-N304-12] First-principles calculations of the thermoelectric transport properties of narrow-gap semiconducting α-SrSi₂ using hybrid-functional approach

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

Keywords:Silicide, Low-temperature thermoelectrics, First-principles calculations

The emerging global need for energy demand has intensified interest in more effective means of power generation. Thermoelectric power generation in the low temperature region has attracted considerable attention as a distributed energy resource and for sensor applications because it directly converts unutilized heat energy into electricity. However, it is difficult to theoretically estimate the exact thermoelectric transport owing to the relatively narrow band gap of low temperature thermoelectric materials. In this study, we accurately calculate the electronic structure and thermoelectric transport properties of the narrow gap thermoelectric semiconductor α-SrSi₂ by a complementary experimental and first-principles hybrid-functional approach.