Optoelectronic Structure and Related Transport Properties of Ag2Sb2O6 and Cd2Sb2O7

Abstract

Using the full-potential linearized augmented-plane wave method, the electronic structure and thermoelectric properties of Ag2Sb2O6 and Cd2Sb2O7 compounds have been explored. The modified Becke–Johnson potential was applied to treat the exchange–correlation energy term. The electronic band structures reveal that the valence-band maximum and conduction-band minimum occur at Γ point, indicating that Ag2Sb2O6 and Cd2Sb2O7 are direct energy bandgap semiconductors. Strong hybridization appeared between Ag (Cd)-s/p and O-s/p states. The optical properties, i.e., complex dielectric function, reflectivity, refractive index, and energy loss function, reveal high reflectivity in the ultraviolet energy range, indicating usefulness of these materials in shields from high-energy radiation. Combining transport theory and the outputs from the full-potential linearized augmented-plane wave calculations, the thermoelectric properties were analyzed as functions of temperature. Due to their high thermopower and narrow bandgap, Ag2Sb2O6 and Cd2Sb2O7 are suitable materials for application in optoelectronic and thermoelectric devices.