[20a-PB1-1~15] 9.4 Thermoelectric conversion

[20a-PB1-11] Stability and electronic structure evaluation for CH₃NH₃SnI₃/Bi₂Te₃ using first-principles calculation

〇Masayuki Morimoto^1,2, Satoshi Iikubo^1,2, Koji Miyazaki^1,2 (1.Kyushu Inst. Tech., 2.JST-CREST)

Keywords:first-principles calculation, Interface

The interface between inorganic and organic are expected enhancement of phonon scattering. In this study, we investigated stability and electron structure for the interface of CH₃NH₃SnI₃ and Bi₂Te₃ employing first-principles calculation. Additionally, we evaluated the surface termination (Te and Bi) of Bi₂Te₃(001) for interface stability. As a result, the interface of Te and SnI₂ was more stable than Bi and SnI₂ interface. Furthermore, the CH₃NH₃SnI₃(001)/Bi₂Te₃(001) interface confirmed the interaction between Sn and Te or Bi.