Effect of M (Ni, Cu, Zn) doping on the structural, electronic, optical, and thermal properties of CdI2: DFT based theoretical studies

Structural, electronic, optical, and thermal properties of undoped and metal, M (Ni, Cu, and Zn), doped cadmium iodide (CdI2) were studied using a generalized gradient approximation of density functional theory. Lattice constants found from the theoretical studies of the structure of the undoped and doped CdI2 are in good agreement with those found in the available experimental and theoretical investigations. A strong mixing of I 5p and M 3d states is found after the doping of 3d M in CdI2, which alters the bandgap from positive to negative. Among all M (Ni, Cu, and Zn), Ni doped CdI2 with a narrow negative bandgap evolve the quantum dot level. Due to interactions between the Cd 4d and M 3d states, the measured optical and thermal properties of the doped system assessed with pure CdI2 indicate unusual behaviors, which suggest that the material can be used in different nano-electronic and electrochemical applications and in biological levels such as detection of COVID-19 pathogens.