title: First-principles investigation of low energy E' center precursors in amorphous silica.
abstract: We show that oxygen vacancies are not necessary for the formation of E' centers in amorphous SiO₂ and that a single O deficiency can lead to two charge traps. Employing molecular dynamics with a reactive potential and density functional theory, we generate an ensemble of stoichiometric and oxygen-deficient amorphous SiO₂ atomic structures and identify low-energy network defects. Three-coordinated Si atoms appear in several low-energy defects both in stoichiometric and O-deficient samples where, in addition to the neutral oxygen vacancy, they appear as isolated defects.
authors.affiliation: School of Materials Engineering, Purdue University, West Lafayette, Indiana, USA.
authors.forename: Nathan L
authors.initials: NL
authors.lastname: Anderson
authors.forename: Ravi Pramod
authors.initials: RP
authors.lastname: Vedula
authors.forename: Peter A
authors.initials: PA
authors.lastname: Schultz
authors.forename: R M
authors.initials: RM
authors.lastname: Van Ginhoven
authors.forename: Alejandro
authors.initials: A
authors.lastname: Strachan