Investigation of Cu-site disorder in undoped and doped BiCuSeO

We carried out X-ray diffraction and Extended X-ray Absorption Fine Structure (EXAFS) studies to investigate the origin of the low lattice thermal conductivity in BiCuSeO, and the role of silver (Ag) doping in doped samples. BiCuSeO is a promising thermoelectric material with high thermoelectric efficiency, which is significantly enhanced by doping either single Ag dopants or dual dopants (Pb and Ag). We verified that the thermal displacement parameters associated with copper (Cu) are significantly large in undoped BiCuSeO. Ag dopant, which replaces Cu, was also found to have similarly large thermal displacement parameters, that remain large down to low temperatures. Our results point towards significant disorder on Cu-site in both undoped and doped BiCuSeO, which is retained by Ag dopant on replacing Cu. The disorder is observed to be localized on the Cu-site and seems to be independent of other atoms in the crystal structure. Our observation of the disorder, which could be either static or quasi-static, is consistent with a rattling mode scenario.