Structural and electronic properties of Ag-, Ni-, and Zn-doped copper chalcogenides – computational studies

Abstract

Copper chalcogenides are among the most extensively studied materials for their application as thermoelectric materials and narrow-bandgap semiconductors for electrocatalytic purposes. The state-of-the-art literature predominantly adopts an experimental approach, often overlooking issues of stability and subtle changes in electronic structure arising from defect formation or doping in these systems. This study focuses on a computational approach to copper(I) chalcogenides doped with the most common impurities, namely Ag, Ni, and Zn. By considering formation energies and defect formation energies, the study offers a discussion with literature data concerning long-term stability of these systems, particularly under chemical/temperature gradient conditions and related ion migration processes. In subsequent sections, the impact of the presence of chosen impurities, as well as vacancies in the cationic sublattice, on structural parameters and electronic structure is presented. This includes selected electronic structure descriptors, providing insights into the influence of dopants and vacancies on the potential thermoelectric and electrocatalytic properties of copper chalcogenides.