Optical properties of peroxy link defects from first principles
Résumé
Peroxy link defect (POL) is considered a main network defect in oxygen rich silica. However it has not yet been experimentally detected because of its very weak optical absorption, diamagnetic nature and its unknown radiative luminescent transitions. Only insights of its optical properties have been provided theoretically by mean-field theoretical studies on small models, which do not properly recreate the many body behavior of bulk silica. Our study presents the electronic and optical properties of peroxy link defect through the state of the art many body perturbation theory methods, namely GW approximation and BetheSalpeter equation in “large supercells”