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-atom-hopping 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 Å) 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.

通过反作用力场（ReaxFF）分子动力学（MD）模拟和密度泛函理论（DFT）研究了外部电场对间隙氢原子与无缺陷非晶态二氧化硅（a-SiO ₂）之间相互作用的影响模拟。我们研究了氢原子跳跃和a-SiO ₂中间隙氢原子的演化对两种与氢有关的缺陷，即羟基E'中心和[SiO ₄ / H] ⁰中心的影响。我们发现电场增强了氢原子的跃迁和羟基E'中心的生成，而对[SiO ₄ / H] ⁰的形成没有显着影响。中央。此外，羟基E'中心在电场下更稳定。我们注意到，在电场下，间隙氢原子与a-SiO ₂的反应中，更多的未应变Si-O键（短于1.7Å）变得有活性。电场对a-SiO _2的这些影响导致羟基E'中心的增加，这导致微电子器件性能的下降。这些结果更好地了解了氢原子的行为以及a-SiO ₂中氢相关缺陷的产生机理，尤其是在外部高电场下。