Bl. Zhang et K. Raghavachari, PHOTOABSORPTION AND PHOTOLUMINESCENCE OF DIVALENT DEFECTS IN SILICATEAND GERMANOSILICATE GLASSES - FIRST-PRINCIPLES CALCULATIONS, Physical review. B, Condensed matter, 55(24), 1997, pp. 15993-15996
The photoabsorption and photoluminescence of divalent defects in silic
ate and germanosilicate glasses have been studied by first-principles
quantum-chemical techniques. Divalent Si and divalent Ge defects have
very similar excitations. They have singlet-to-singlet excitations at
5.2 eV (Si) and 5.1 eV (Ge), and singlet-to-triplet excitations at 3.1
eV (Si) and 3.4 eV (Ge). The excited-state geometries have been relax
ed to obtain the corresponding photoluminescence energies. Singlet-to-
singlet luminescence transitions occur at 4.5 eV (Si) and 4.1 eV (Ge),
and triplet-to-singlet transitions occur at 2.5 eV (Si) and 2.7 eV (G
e). Excellent agreement with the corresponding experimental values sug
gests that divalent Si and Ge defects contribute to the 5-eV absorptio
n band and subsequent photoemissions in silicate and germanosilicate g
lasses.