Abstract : 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.
https://hal-ujm.archives-ouvertes.fr/ujm-01964640
Contributor : Sylvain Girard
<>
Submitted on : Saturday, December 22, 2018 - 10:26:16 PM
Last modification on : Monday, December 24, 2018 - 1:10:10 AM
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, OSA pub, 2018, 8 (2), pp.385. ⟨ujm-01964640⟩
