[G] 熱電材料

[235] Intrinsic defect formation and effect of transition metals doping on transport property in ductile thermoelectric material α-Ag2S: First-principles study

*Nam Ho　Ngoc¹, Ryo Yamada², Haruki Okumura¹, Tien　Quang Nguyen¹, Katsuhiro Suzuki¹, Hikari Shinya^1,3, Akira Masago¹, Tetsuya Fukushima⁴, Kazunori Sato¹ (1. Osaka University、2. Hokkaido University、3. Tohoku University、4. The University of Tokyo)

キーワード：First-principles study、electronic structures、intrinsic defect、formation energy、thermoelectric property、Seebeck coefficient、transition metal doping

The electronic structure and transport properties of α-Ag2S are investigated using density functional
theory combined with Boltzmann transport theory within constant relaxation-
time approximation.