Optical absorption spectra of P defects in vitreous silica

Luigi Giacomazzi (1, 2) , L. Martin-Samos (1) , A. Alessi (3) , M. Valant (2) , Krishna Chaitanya Gunturu , A. Boukenter (3) , Y. Ouerdane (3) , S. Girard (3) , N. Richard (4)

1 CNR-IOM - Istituto Officina dei Materiali
2 University of Nova Gorica
3 LHC - Laboratoire Hubert Curien [Saint Etienne]
4 DAM/DIF - DAM Île-de-France

We present an investigation of the optical properties of diamagnetic P centers in P-doped silica by means of first-principles calculations, including many-body perturbation theory (GW and Bethe-Salpeter Equation) techniques. The calculated absorption spectra indicate that the 6.9 eV band is originated from the presence of a large number of [(O–)3P(=O)]0 tetrahedra, while only a negligible number of [(O–)2P(=O)2]− tetrahedra could occur. Furthermore we show that positively charged substitutional P atoms can affect the silica absorption spectrum only above ∼8 eV, while three-fold P defects are not likely to occur as they should give rise to strong features, not observed, below ∼6.5 eV.

Domains: Physics [physics]; Physics [physics]; Condensed Matter [cond-mat]

Luigi Giacomazzi, L. Martin-Samos, A. Alessi, M. Valant, Krishna Chaitanya Gunturu, et al.. Optical absorption spectra of P defects in vitreous silica. Optical Materials Express, 2018, 8 (2), pp.385-400. ⟨10.1364/OME.8.000385⟩. ⟨ujm-01964640⟩