Predicting excellent anisotropic thermoelectric performance of the layered oxychalcogenides BiAgOCh (Ch = S, Se, and Te)

Owing to the intrinsically low lattice thermal conductivity, moderate Seebeck coefficient, and tunable electric properties, the BiCuOCh compounds have aroused much attention for their thermoelectric properties. However, the thermoelectric properties of their Ag-based isomorphic compounds are still unclear. Combining the discussions about electrical transport properties with small lattice thermal conductivity, the estimated high ZT value for BiAgOCh is achieved and exceeds that isostructural BiCuOCh compounds.