Konstantinou, K; Duffy, DM; Shluger, AL; (2016) Structure and luminescence of intrinsic localized states in sodium silicate glasses. PHYSICAL REVIEW B , 94 (17) 10.1103/PhysRevB.94.174202.

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Abstract

Sodium silicate glasses exhibit a characteristic luminescence with a maximum at about 3.4 eV, which is thought to be determined by optical excitation of local glass structures, called L centers. To investigate the atomic and electronic structures of these centers, we calculated the electronic properties of the ground and excited states of a sodium silicate glass using classical and ab initio methods. Classical molecular dynamics was used to generate glass models of Na 2 O − 3 SiO 2 molar composition, and the density functional theory (DFT), with hybrid functionals, was used to identify and characterize the geometric and electronic structures of L centers. The ground and excited L ∗ center states are studied, and their calculated excitation and luminescence transition energies are in good agreement with experimental data. The results confirm that the lowest triplet excited states in sodium silicate glass are associated with small clusters of Na ions and nonbridging oxygen atoms. These clusters serve as structural precursors for the localization of the excited states, and the broad distribution of the luminescence energies is correlated with the short-range order of the Na cations. The atomic and electronic structures of the electron E − 1 and hole H + 1 centers are also studied. These results provide a more detailed insight into the atomistic structure of localized states in these important glasses.

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