[21p-438-1~12] 9.4 Thermoelectric conversion

[21p-438-8] Ground-state search and their thermoelectric properties of perovskite iodide

〇Kumiko Yamamoto¹, Jun Yamasaki¹, Gou Narita¹, Satoshi Iikubo^1,2 (1.Kyushu Inst. Tech., 2.JST-CREST)

Keywords:thermoelectric, first-principles calculation, perovskite

In order to control physical properties of hybrid perovskite, which attracts attention as a thermoelectric material, by impurity doping, ground-state search and their transport properties have been investigated by computational techniques. We have searched stable structures in APb_1-xSn_xI₃ (A= CH₃NH₃, Cs) by first-principles calculation and cluster expansion method, and will report their thermoelectric properties.