Quantum Chemical Determination of Vibronic Characteristics of Er/Ce:Y3Al5O12 Nanoclusters

A quantum chemical study of the vibrational and electronic characteristics of the nanocrystalline component of luminescent optical glass ceramics based on Er- and Ce-doped yttrium aluminum garnet, which are used in the manufacture of optical integrated circuits, in solid-state lasers, and light sources, has been carried out. Models of Er/Ce:Y3Al5O12 of different stoichiometric compositions have been calculated using the DFT/uB3PW91/SDD method. Their IR spectra have been calculated, and the calculated wave numbers of absorption bands are compared with the measured ones. The DFT method with the B3PW91 and WB97xd functionals has been used to simulate the electronic absorption spectrum, determine the energy levels, and calculate the bandgap.