Local structure of Mn dopants in CuAlS2 and CuGaS2

The local structure around Mn atoms in Mn‐doped CuAlS2 and CuGaS2 chalcopyrites is investigated using the X‐ray absorption fine structure method. Extended X‐ray absorption fine structure spectroscopy (EXAFS) and X‐ray absorption near‐edge spectroscopy measurements at the Mn K‐edge indicate that Mn substitutes on the cationic atoms sites. In the CuAlS2 structure Mn is located at both Cu and Al sites, with a preference for the Cu sites for higher Mn concentrations. Discrimination between Mn at two cationic sites is impossible for CuGaS2:Mn using EXAFS due to almost identical photoelectron scattering amplitudes and phases for Cu and Ga atoms. The nearest‐neighbour Mn–S distance for all studied compositions is close to 2.41 Å which is a typical value for the Mn–S tetrahedral bond length. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)