First-Principles Investigation of Low Energy E' Center Precursors in Amorphous Silica

Journal Article · Tue May 17 00:00:00 EDT 2011 · Physical Review Letters, 106(20):Article No. 206402

DOI:https://doi.org/10.1103/PhysRevLett.106.206402· OSTI ID:1018109

Anderson, Nathan L; Vedula, Ravi P; Schultz, Peter A; Van Ginhoven, Renee M; Strachan, Alejandro

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1018109
• Report Number(s): PNNL-SA-77580; PRLTAO; KC0201020; TRN: US201113%%547
• Journal Information: Physical Review Letters, 106(20):Article No. 206402, Vol. 106, Issue 20; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
DEFECTS
E CENTERS
FUNCTIONALS
OXYGEN
SILICA
VACANCIES