High pressure synthesis, structure and thermoelectric properties of BiCuChO (Ch = S, Se, Te)

Bismuth copper oxychalcogenides, BiCuChO (Ch = S, Se, Te), are facile, and rapidly synthesized by high pressure method. The Rietveld refinement of powder X-ray diffractions shows that BiCuChO compounds have a layered crystal structure with a space group of P4/nmm. All the high pressure synthesised samples show semiconductor characteristics, while BiCuTeO prepared by the conventional method displays metal conducting behavior. The conducting behavior of BiCuTeO obtained in this study originates from the low crystal defect concentrations under the effects of high pressure; evidenced by density functional theory calculations. Large Seebeck coefficient ∼600 μV/K was obtained for BiCuSO, due to its high carrier effect mass. BiCuChO exhibits extremely low thermal conductivity (<1 Wm−1K−1), which decreases with an increase in the Ch2− ion radius. The maximum figure of merit reaches 0.03, 0.31 and 0.65 for BiCuSO, BiCuSeO and BiCuTeO, respectively, values which are comparable to those for samples prepared by the conventional, complex method.