[16a-P6-1~22] CS.5 9.4熱電変換,16.2エナジーハーベスティングのコードシェアセッション

▼ [16a-P6-21] Thermoelectric Properties of Cubic SnSe Phase from First Principles Calculation

〇(M1)Huang Yi¹、Hayashi Kei¹、Miyazaki Yuzuru¹ (1.Tohoku Univ.)

キーワード：thermoelectric materials, SnSe, first-principles calculation

Thermoelectric effect is a generally phenomenon in nearly all of semiconductor and metals. Aiming to practically utilize thermoelectric materials as power generators, we should find a material which has a high thermoelectric figure of merit ZT > 1. Recently, SnSe that shows a high ZT value have attracted greatly interest due to its great potential for the thermoelectric application. In this presentation, we focus on cubic (Fm-3m) SnSe phase to study its thermoelectric properties by using first-principles calculation and Boltzmann transport theory. The electronic transport coefficients are calculated as a function of chemical potential within the relaxation time approximation. The ZT is obtained about 0.8 near room temperature with the use of calculated thermoelectric properties. High thermoelectric properties of n-type and p-type in cubic SnSe phase can be obtained. In addition, we study the thermal transport properties from phonon dispersion relation of cubic SnSe phase. No imaginary frequencies are found, suggesting cubic SnSe phase is thermodynamically stable.