journal article·2018-10

Conversion mechanisms of peroxy linkage defect in silica optical fiber

Zhixing Peng, Pengfei Lu, Baonan Jia, Jie Zhang, Binbin Yan, You Wang, Bin Yang, Gang-Ding Peng

Publisher page

Abstract

Abstract We present first principles calculations on conversion of a peroxy linkage (POL, Si O O Si ) defect. GW and Bethe-Salpeter equation methods are introduced. POL defect has different reaction paths when interacts with H2. It will convert into silanol (Si OH+Si OH) at the ground state (S0) and likely to transfer into Si OOH + Si H at the triplet state (T1). Optical absorption strength of hydrogen-induced defects is higher than the POL defect between 6 and 8 eV and would be more easily lead to a laser-induced damage phenomenon. Our results not only display a better understanding of how H2 molecular interacts with the POL defect, but also provide a guidance to figure out these defects in silica fiber.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Diamond and Carbon-based Materials Research · Glass properties and applications · Semiconductor materials and devices

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (57)

Show source-provided references
1. Electronic structure of crystalline and amorphous silicon dioxide10.1103/PhysRevB.32.8278 ↗
2. Structural and electronic properties of liquid and amorphous SiO2: an ab initio molecular dynamics study10.1103/PhysRevLett.74.4682 ↗
3. Devine · 1988
4. Laser-driven formation of a high-pressure phase in amorphous silica10.1038/nmat1013 ↗
5. Machining of transparent materials using an IR and UV nanosecond pulsed laser10.1007/s003390000546 ↗
6. Laser induced rear-surface-crack damage properties of fused silica etched with HF solution10.7498/aps.59.5122 ↗
7. Defects and optical absorption bands induced by surplus oxygen in high-purity synthetic silica10.1063/1.343242 ↗
8. Skuja · 2005 · vol. 2 · 15
9. Diffusion and reactions of photoinduced interstitial oxygen atoms in amorphous SiO2 impregnated with 18O-labeled interstitial oxygen molecules10.1021/jp412606a ↗
10. Influence of O-loading pretreatment on the radiation response of pure and fluorine-doped silica-based optical fibers10.1109/TNS.2014.2357994 ↗
11. Structural changes and conductance thresholds in metal-free intrinsic SiOx resistive random access memory10.1063/1.4916259 ↗
12. Theory of defects in vitreous silicon dioxide10.1103/PhysRevB.27.3780 ↗
13. Ab initio theory of optical transitions of point defects in SiO 210.1103/PhysRevB.57.818 ↗
14. Spectroscopic studies of H-decorated interstitials and vacancies in thin-film silicon exfoliation10.1016/S0921-4526(99)00435-4 ↗
15. Role of disorder in incorporation energies of oxygen atoms in amorphous silica10.1103/PhysRevB.63.224207 ↗
16. Modeling disorder in amorphous silica with embedded clusters: the peroxy bridge defect center10.1103/PhysRevB.64.224104 ↗
17. Correlations between structural and optical properties of peroxy bridges from first principles10.1021/acs.jpcc.6b11291 ↗
18. Quasi-particle calculations on electronic and optical properties of the peroxy linkage and neutral oxygen vacancy defects in amorphous silica10.7498/aps.65.027801 ↗
19. Photoabsorption of the peroxide linkage defect in silicate glasses10.1063/1.480137 ↗
20. Photoabsorption of dioxasilyrane and silanone groups at the surface of silica10.1063/1.1337860 ↗
21. Fleetwood · 2008
22. Effects of glass forming conditions on the KrF-excimer-laser-induced optical damage in synthetic fused silica10.1016/0022-3093(96)00480-2 ↗
23. Estimation of the life of synthetic silica glass under long time irradiation by ArF excimer laser10.1143/JJAP.38.L848 ↗
24. Fluorine doped silica glass fiber for deep ultraviolet light10.1016/j.jnoncrysol.2004.08.220 ↗
25. Experimental evidence for the Si-Si bond model of the 7.6-eV band in SiO 2 glass10.1103/PhysRevB.44.12043 ↗
26. Dependence of defects induced by excimer laser on intrinsic structural defects in synthetic silica glasses10.1103/PhysRevB.44.4812 ↗
27. Transmission, photoconductivity, and the experimental band gap of thermally grown SiO2 films10.1103/PhysRevB.19.3107 ↗
28. Passivation and depassivation of silicon dangling bonds at the Si/SiO2 interface by atomic hydrogen10.1063/1.110758 ↗
29. Atomic hydrogen reactions with P b centers at the (100) Si/SiO2 interface10.1103/PhysRevLett.72.2745 ↗
30. Radiation hardening of pure silica optical fibers by high-pressure hydrogen treatment10.1109/TNS.2002.1039674 ↗
31. Quantitative two-step hydrogen model of SiO2 gate oxide breakdown10.1016/S0038-1101(02)00156-9 ↗
32. Detrimental impact of hydrogen passivation on NBTI and HC degradation
33. Theoretical models of hydrogen-induced defects in amorphous silicon dioxide10.1103/PhysRevB.92.014107 ↗
34. Hydrogen-induced rupture of strained Si O bonds in amorphous silicon dioxide10.1103/PhysRevLett.114.115503 ↗
35. Hydrogen anneal of E′ centers in thermal SiO2 on Si10.1016/0022-3093(90)91036-Q ↗
36. H2O and O2 molecules in amorphous SiO2: defect formation and annihilation mechanisms10.1103/PhysRevB.69.195206 ↗
37. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
38. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
39. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
40. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
41. An ab initio study of lithium diffusion in titanium disulfide nanotubes10.1021/cm0715242 ↗
42. Mo− S− I nanowires: a promising anode material for Lithium-ion batteries. A first-principles study10.1021/jp906807t ↗
43. Lithium transport at silicon thin film: barrier for high-rate capability anode10.1063/1.3462998 ↗
44. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
45. SaX: an open source package for electronic-structure and optical-properties calculations in the GW approximation10.1016/j.cpc.2009.02.005 ↗
46. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
47. Electronic excitations: density-functional versus many-body Green's-function approaches10.1103/RevModPhys.74.601 ↗
48. Diffusion of atomic oxygen in SiO 210.1103/PhysRevLett.81.3447 ↗
49. Ab initio formation energies of point defects in pure and Ge-doped SiO 210.1103/PhysRevB.56.7304 ↗
50. Photoluminescence from defect centers in high-purity silica glasses observed under 7.9-eV excitation10.1103/PhysRevB.45.586 ↗
51. Structural and electronic properties of peroxy linkage defect and its interconversion in fused silica10.1016/j.jnoncrysol.2015.12.018 ↗
52. The accurate determination of molecular equilibrium structures10.1063/1.1357225 ↗
53. UV and VUV optical absorption due to intrinsic and laser induced defects in synthetic silica glasses
54. Correlation between 1.5 eV photoluminescence-band and 3.8 eV absorption band in silica glass10.1016/S0022-3093(99)00611-0 ↗
55. Defect related luminescence in silicon dioxide network: a review, in: crystalline silicon-properties and uses
56. Character of the reaction between molecular hydrogen and a silicon dangling bond in amorphous SiO210.1021/jp0705727 ↗
57. Unraveling exciton dynamics in amorphous silicon dioxide: interpretation of the optical features from 8 to 11 Ev10.1103/PhysRevB.83.174201 ↗