[19p-P10-1~8] 9.5 New functional materials and new phenomena

[19p-P10-1] First-principles study of incommensurate phase in TlInSe₂ and TlInS₂

〇Masato Ishikawa¹, Takashi Nakayama¹, Kazuki Wakita², Nazim Mamedov³ (1.Chiba Univ, 2.Chiba Inst of Tech, 3.Azerbaijan National Academy of Sciences)

Keywords:ternary thallium compound,thermoelectric devices,first-principles calculation

The ternary thallium compound of TlInSe₂ shows the giant thermoelectric power in a low-temperature incommensurate (IC) phase below 410K, thus expected as a promising material for thermoelectric devices. However, it is still unknown what crystal structure is realized and why such giant thermoelectric power appears. We studied electronic structure of TlInSe₂ using the first-principles calculation.