[15p-A35-1~16] 9.4 Thermoelectric conversion

△ [15p-A35-10] Data-driven screening and discovery of high thermoelectric performance in n-type Mg₃(Sb,Bi)₂

〇Hiromasa Tamaki¹, Hiroki K. Sato¹, Tsutomu Kanno¹ (1.Panasonic)

Keywords:Thermoelectric, Zintl phase, Data-driven

We performed screening of known parent compounds by calculation using a simplified material descriptor N_V/m^*. Here, N_V and m^* are the number of valleys and the carrier effective mass, respectively. We discovered the promising Zintl compound Mg₃Sb₂, the conduction band of which has multi-valley Fermi surface (N_V = 6) and light conduction-band effective mass (m^* = 0.19m_e). With a help of the electronic states calculation and the chemical optimization, we succeeded in synthesizing n-type Mg_3.2Sb_1.5Bi_0.49Te_0.01 with the excellent ZT of 1.51 at 716 K.