Quantum chemical modeling of photoabsorption and photoluminescence of the [AlO4]0 defect in bulk SiO2

Structures, vertical excitation, and photoluminescence energies of the eight lowest electronic states of the [AlO4]0 defect in bulk SiO2 have been calculated using the complete active space self-consistent field, equation-of-motion coupled cluster, outer valence Green functions, and multireference configuration interaction methods within a cluster approximation. Two groups of electronic states with different types of the hole localization on oxygen atoms have been found. In two lower states the unpaired electron is localized on a single O atom, while in the higher energy states this electron is redistributed among two or three O atoms. The excitations to the second group of electronic states are accomplished by photoabsorption in the visible range, whereas photoluminescence energies lie in the infrared region due to significant Stokes shifts.

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