Complete Diagonalization Calculation of the Optical and EPR Data for the Tetragonal Cu2+ Center in Cu2+-Doped ZnSe Nanocrystals

By using the complete diagonalization (of energy matrix) method based on the cluster approach (where the admixture between the d orbitals of d(n) ion and p orbitals of ligands due to covalence effect is considered), the optical and electron paramagnetic resonance data (three optical band positions and four EPR parameters g(parallel to), g(perpendicular to), A(parallel to), A(perpendicular to)) are calculated for the tetragonal Cu2+ center in Cu2+-doped poly vinyl alcohol (PVA) passivated ZnSe nanocrystals with the defect model of Cu2+ in the interstitial octahedral site in ZnSe. The calculated results are near the experimental values. The tetragonal elongation of the Cu2+ octahedral cluster in ZnSe nanocrystals is obtained. The results are discussed.