Abstract: CuCrS2-based solid solutions with a layered structure were considered as a promising functional materials demonstrated a wide range of the functional properties (thermoelectricity , ionic conductivity, magnetic properties, and the metal-dielectric phase transition. The cationic substitution of the initial CuCrS2-matrix with transition or lanthanide metal atoms allows one to control the functional properties. This is due to the reconstruction of the electronic structure caused by the additional contribution of the doping atom states. By analyzing the electronic structure features through theoretical and experimental techniques, it is possible to predict and optimize the functional properties of these compounds. The present study comprehensively examines the data obtained from both the experimental effective element selective XPS spectroscopy technique and DFT calculations. The cationic substitution with lanthanide ions is of particular interest, since lanthanide chalcogenides demonstrate promising functional properties, which are primarily determined by the filling and contributions of Ln4f levels. It was previously reported, that the cationic substitution of Cr with La ions leads to the electronic structure reconstruction of the initial CuCrS2-matrix and to the greatest increase the Seebeck coefficient value for CuCr0.99Ln0.01S2 (Ln = La ... Lu) solid solutions. Current work involved an analysis of both the experimental and calculated data to study the correlation between the electronic structure features and the functional properties of CuCr1-xLaxS2. The obtained data on the thermoelectric and magnetic properties for CuCr1-xLaxS2 (x = 0 ÷ 0.03) were compared with the results of quantum chemical calculations of the partial density of states of Cu, Cr, La, S atoms and experimental XPS data.

Cite: Korotaev E.V. , Syrokvashin M.M. , Filatova I.Y.
Thermoelectric, Magnetic Properties and Electronic Structure of Solid Solutions CuCr1-xLaxS2
8th Asian Symposium on Advanced Materials 03-07 Jul 2023