It is a consensus that hydrogen is the essential mobile impurity associated with the degeneration of silicon devices in ionization radiation. Specifically, it is proton that extends interfacial defects in SiO₂/Si interface. In this work, the proton diffusion and the induced defects in the amorphous-SiO₂/Si (a-SiO₂/Si) interface are simulated at multi-scales. The diffusion activation energy and pre-exponential factor are obtained by fitting the Arrhenius law, and the interfacial defects associated with the proton diffusion are identified from the diffusion trajectories. Moreover, the pathways and barriers of proton migration in the a-SiO₂/Si interface are calculated by the climbing image nudged elastic band (CI-NEB) method, which indicates a potential barrier of 0.2–0.6 eV for a proton to migrate between the bridging O atoms. Further by comparing the energy barrier profiles in the lateral and perpendicular directions, it is suggested that the proton diffusion is anisotropic in the a-SiO₂/Si interface. A proton is more likely to migrate laterally in the first few Si layers beneath the interface, rather than crossing over the interface, and it may be trapped in the latter process due to the unevenly distributed strain in a-SiO₂/Si interface.

普遍认为氢是与电离辐射中硅器件退化相关的基本可移动杂质。具体而言，是质子扩展了SiO ₂ /Si 界面中的界面缺陷。在这项工作中，在多尺度下模拟了非晶-SiO ₂ /Si (a-SiO ₂ /Si) 界面中的质子扩散和诱导缺陷。通过拟合阿伦尼乌斯定律得到扩散活化能和指前因子，并从扩散轨迹识别与质子扩散相关的界面缺陷。此外，a-SiO ₂中质子迁移的途径和障碍/Si 界面是通过爬升图像轻推弹性带 (CI-NEB) 方法计算的，这表明质子在桥接 O 原子之间迁移的势垒为 0.2-0.6 eV。进一步通过比较横向和垂直方向的能垒分布，表明质子扩散在 a-SiO ₂ /Si 界面中是各向异性的。质子更有可能在界面下方的前几个 Si 层中横向迁移，而不是跨越界面，并且由于 a-SiO ₂ /Si 界面中应变分布不均，质子可能会在后面的过程中被捕获。