First-principles study of electronic and optical properties of intrinsic defects in a-SiO2

L. Martin-Samos (1) , N. Richard (2) , Sébastien Girard (2) , A. Boukenter (3) , Y. Ouerdane (3) , J.-P. Meunier (3)

1 Dipartimento di Fisica
2 DCRE CEA - Département de Conception et Réalisation des Experimentations, CEA-DIF
3 LHC - Laboratoire Hubert Curien [Saint Etienne]

We calculated the electronic and optical properties of intrinsic point defects in pure and doped amorphous silica by using the Many Body Perturbation Theory to the Density Functional Theory. These calculations allow us to analyze the chemical nature of the transition responsible for the defect optical absorption bands.

Keywords: density functional theory; many body perturbation theory; silica; point defects; optical properties

Domains: Physics [physics]; Physics [physics]; Optics [physics.optics]

L. Martin-Samos, N. Richard, Sébastien Girard, A. Boukenter, Y. Ouerdane, et al.. First-principles study of electronic and optical properties of intrinsic defects in a-SiO2. Si02 Advanced Dielectrics and Related Devices, Jun 2012, Hyères, France. pp.75-76. ⟨ujm-00732503⟩