[24p-E205-1~18] 9.4 Thermoelectric conversion

[24p-E205-4] Influence of Defect on Thermoelectric Properties in Ba₈Cu₆Ge₄₀ Clathrate

〇Hiroaki Anno¹, Katsuaki Hashikuni¹ (1.Sanyo-Onoda City Univ.)

Keywords:thermoelectric conversion, clathrate, defect

The influence of Cu (6c site) defect on thermoelectric properties in Ba₈Cu₆Ge₄₀ clathrate was investigated by calculation on density functional theory with non-equilibrium Green’s function method. The intensity of transmission for an atomic void of Cu (6c site) per unit cell is low, i.e., the electrical conductivity and the power factor decrease, in comparison with defect-free Ba₈Cu₆Ge₄₀. It is clarified that the impact of Cu defect on the transmission for the valence band (p-type) is greater than that for the conduction band (n-type).