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

Xiao-Xuan Wu a and Wen-Chen Zhengb aDepartment of Physics, Civil Aviation Flight University of China, Guanghan, People's Republic of China bDepartment of Material Science, Sichuan University, Chengdu 610064, People's Republic of China

Received: April 24, 2014; In final form: December 12, 2014

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By using the complete diagonalization (of energy matrix) method based on the cluster approach (where the admixture between the d orbitals of dn 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 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.

DOI: 10.12693/APhysPolA.127.795 PACS numbers: 76.30.Fc, 71.70.Ch, 78.40.Fy, 75.10.Dg