First-Principles Modeling of Infrared Photoluminescence in Egyptian Blue and Its Strontium- and Barium-Substituted Analogs via DFT

This diploma thesis proposes a comprehensive computational investigation into the structural and optical properties of Egyptian Blue pigment (CaCuSi₄O₁₀​) and its alkaline-earth analogues where calcium is systematically replaced by strontium and barium. Using detailed Density Functional Theory (DFT) calculations, the project will simulate crystal structures, electronic band structures, and excited-state transitions to model both absorption and infrared emission spectra. By correlating the cation substitution with changes in the copper-centered chromophore environment, the research aims to elucidate the mechanisms behind the pigments' distinctive near-infrared photoluminescence.