Investigation of Electronic and Optical Properties of Copper-Cysteamine with Halogens

Copper cysteamine (Cu-Cy) is molecular solids with layers structure. It has a strong luminescence that can be used in imaging. Besides, Cu-Cy is a photosensitizer which can be activated by visible light, X-rays, microwaves, and ultrasound to generate reactive oxygen species (ROS) to treat the cancer and infection diseases. Understanding the electronic and optical properties of Cu-Cy is crucial. In this presentation, density functional theory (DFT) is used to study the electronic and optical properties of Cu-Cy-X, with X= F, Cl, Br, I. We have started with studying the stability of Cu-Cy structures considering different states. Different spin-multiplicities along with spin-orbit-coupling (SOC) is considered to understand the electron transition from the occupied to the unoccupied bands. Point defects are made as well in the pristine structures of Cu-Cy to study how those affect the stability of the structures. Our computed data is in good agreement with the experimental results.