Title :
The structure, properties, and dynamics of oxygen vacancies in amorphous SiO2
Author :
Nicklaw, C.J. ; Lu, Z.-Y. ; Fleetwood, D.M. ; Schrimpf, R.D. ; Pantelides, S.T.
Author_Institution :
Vanderbilt Univ., Nashville, TN, USA
fDate :
12/1/2002 12:00:00 AM
Abstract :
Analysis of a random population of oxygen vacancies in several amorphous SiO2 structures, using first-principles calculations, shows that a distribution of defect states exists due to different local structure. The results also reveal a new structure of an E(γ5)\´, a five-fold coordinated puckered Si atom, which assists in explaining reverse-bias switching behavior, and the subsequent reduction of Eγ\´ defects. The distribution of energy levels in the amorphous SiO2 energy gap is consistent with experimental data on both shallow and deep hole traps. The relative frequency of the occurrence for the different hole traps is determined by examining the local geometries of all the possible oxygen vacancy sites in the amorphous structures. Most oxygen vacancies in amorphous SiO2 are found to form dimer defects upon hole capture, with the remainder almost evenly divided between "puckered" defects that allow dipole formation upon electron capture (E(γ4)\´) and those that do not (E(γ5)\´).
Keywords :
amorphous state; electron traps; hole traps; oxygen; radiation effects; semiconductor-insulator boundaries; silicon compounds; switching; vacancies (crystal); O vacancies; SiO2-Si; amorphous SiO2 structures; deep hole traps; defect states; density functional theory; dimer defects; dipole formation; electron capture; energy levels distribution; five-fold coordinated puckered Si atom; hole capture; local geometries; random population; reverse-bias switching behavior; shallow hole traps; Amorphous materials; Bonding; Crystallization; Density functional theory; Electron traps; Energy states; Frequency; Oxygen; Paramagnetic resonance; Silicon;
Journal_Title :
Nuclear Science, IEEE Transactions on
DOI :
10.1109/TNS.2002.805408