Effect of external electric field on hydrogen-related defect in amorphous silica
R Wang and G Li and N Yang and AM He and SQ Duan and WD Chu, MATERIALS TODAY COMMUNICATIONS, 25, 101631 (2020).
The effect of external electric field on the interaction between interstitial hydrogen atoms and defect-free amorphous silica (a-SiO2) is studied by means of the reactive force field (ReaxFF) molecular dynamics (MD) simulation and density functional theory (DFT) simulation. We investigate the effects of the hydrogen-atomhopping and the evolution of interstitial hydrogen atom in a-SiO2 on two kinds of hydrogen-related defect, hydroxyl E' center and SiO4/H(0) center. We find that electric field enhances hydrogen-atom-hopping and the generation of hydroxyl E' center, while does not have significant influence on the formation of SiO4/H(0) center. Moreover, hydroxyl E' center is more stable under electric field. We note that more unstrained Si-O bonds (shorter than 1.7 angstrom) become active in the reaction of the interstitial hydrogen atom with a-SiO2 under electric field. These effects of electric field on a-SiO2 lead to an increasing of the hydroxyl E' centers, which gives rise to the degradation in performance of microelectronic devices. These results provide a better understanding of the behaviors of hydrogen atoms and the generation mechanism of hydrogen-related defects in a-SiO2, especially under external high electric field.
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