Ab initio calculations on oxygen vacancy defects in strained amorphous silica*

Abstract

The effects of uniaxial tensile strain on the structural and electronic properties of positively charged oxygen vacancy defects in amorphous silica (a-SiO2) are systematically investigated using ab-initio calculation based on density functional theory. Four types of positively charged oxygen vacancy defects, namely the dimer, unpuckered, and puckered four-fold (4 ×), and puckered five-fold (5 ×) configurations have been investigated. It is shown by the calculations that applying uniaxial tensile strain can lead to irreversible transitions of defect structures, which can be identified from the fluctuations of the curves of relative total energy versus strain. Driven by strain, a positively charged dimer configuration may relax into a puckered 5× configuration, and an unpuckered configuration may relax into either a puckered 4× configuration or a forward-oriented configuration. Accordingly, the Fermi contacts of the defects remarkably increase and the defect levels shift under strain. The Fermi contacts of the puckered configurations also increase under strain to the values close to that of E α ′ center in a-SiO2. In addition, it is shown by the calculations that the relaxation channels of the puckered configurations after electron recombination are sensitive to strain, that is, those configurations are more likely to relax into a two-fold coordinated Si structure or to hold a puckered structure under strain, both of which may raise up the thermodynamic charge-state transition levels of the defects into Si band gap. As strain induces more puckered configurations with the transition levels in Si band gap, it may facilitate directly the development of oxide charge accumulation and indirectly that of interface charge accumulation by promoting proton generation under ionization radiation. This work sheds a light on understanding the strain effect on ionization damage at an atomic scale.