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