Boltzmann transport calculation of thermoelectric properties in Ag2Se1−xTex (x = 0.0 and 0.5)

摘要: We calculated the thermoelectric properties of Ag-based chalcogenides Ag2Se and Ag2Se0.5Te0.5 (AST) at room temperature using Boltzmann transport equations within density functional theory. confirmed that power factor S2σ electronic figure-of-merit ZTe compound can be enhanced by hole doping as compared with due to enhancement Seebeck coefficient electrical conductivity. The localized electrons introduced Te give rise heavy valence bands a small band gap near Fermi energy. also investigated compounds in terms two-band model assumption arbitrary isotropic dispersions. suggest AST produce good candidate for p-type material controlling effective mass opening. Using large atomic size elements chemical potential tuning isostructural substitution related route increase performance.