Complete Diagonalization Calculation of the Optical and EPR Data for the Tetragonal $Cu^{2+}$ Center in $Cu^{2+}$-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 $g_{∥}$, $g_{⊥}$, $A_{∥}$, $A_{⊥}$) are calculated for the tetragonal $Cu^{2+}$ center in $Cu^{2+}$-doped poly vinyl alcohol (PVA) passivated ZnSe nanocrystals with the defect model of $Cu^{2+}$ in the interstitial octahedral site in ZnSe. The calculated results are near the experimental values. The tetragonal elongation of the $Cu^{2+}$ octahedral cluster in ZnSe nanocrystals is obtained. The results are discussed.