Theoretical and Experimental Study of Copper Selenides: Correlating Electronic Structure and Optical Response

This work investigates MSA-stabilized copper selenide nanocrystals through an integrated theoretical and experimental approach, aiming to correlate structural and electronic features with optical behavior. Nanostructured copper selenides are promising semiconductor materials due to their tunable electronic and optical properties, as well as their reduced toxicity compared to Cd- and Pb-based systems. In the computational stage, structural models derived from CIF files with different crystallographic symmetries were evaluated using TD-DFT calculations to estimate electronic gaps, optical transitions, and frontier molecular orbitals. Experimentally, copper selenide nanocrystals were synthesized in aqueous medium using mercaptosuccinic acid as a stabilizing ligand. The systems are being characterized by XRD, FTIR, and photoluminescence spectroscopy to assess crystalline phases, surface interactions, and emission properties. The ongoing study seeks to connect theoretical predictions with experimental observations.