Abstract
We have studied the optical response and the electronic structure of Zn-doped MgAl2O4 using optical transmission, emission, and excitation spectroscopies, x-ray photoemission spectroscopy, and unrestricted Hartree-Fock calculation. Emission lines at 710, 650, and 470nm observed in pure MgAl2O4 are related to the Mg vacancies and Mg–Al antisite defects. Interestingly, the intensities of these emission lines are enhanced by Zn doping. Unrestricted Hartree-Fock calculation for Zn-doped MgAl2O4 shows that in-gap impurity states are formed just above the valence-band maximum of MgAl2O4 when the Zn ion is substituted for the B-site Al ion. On the other hand, no in-gap state is formed when the Zn ion is substituted for the A-site Mg ion. The position of the Zn (3d) impurity level is identified by the photoemission measurement. The broad spectral features of the defect-induced states in pure MgAl2O4 is dramatically reduced by the Zn doping, indicating that holes supplied from the Zn ions at B site are trapped by the defect-induced states.
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