Defect level distributions and atomic relaxations induced by charge trapping in amorphous silica
Defect level distributions and atomic relaxations induced by charge trapping in amorphous silica
复制标题
无定形二氧化硅中电荷俘获引起的缺陷能级分布和原子弛豫
DOI：
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发表时间：
2012
期刊：
影响因子：
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通讯作者：
A. Strachan
中科院分区：
文献类型：
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作者：
N. Anderson;Ravi Pramod Vedula;P. Schultz;R. Ginhoven;A. Strachan
我们从原子结构系综上的电荷态密度泛函理论计算的总能量差计算了非晶二氧化硅中天然缺陷的电子能级分布。预测的分布再现了电荷注入实验中捕获光谱的结果，验证了计算结果。此外，我们的研究描述了个体缺陷类型对总体分布的实验不可接近的贡献。计算的电子和空穴捕获水平提供了对在负偏置温度不稳定性中观察到的大块二氧化硅中正电荷积累的见解，这是金属氧化物半导体器件的重要降解机制。
We compute the distribution of electronic levels of native defects in amorphous silica from total energy differences of charge-state density functional theory calculations over an ensemble of atomic structures. The predicted distributions reproduce results from trap spectroscopy by charge injection experiments, validating the calculations. Furthermore, our study characterizes the experimentally inaccessible contributions of individual defect types to the overall distribution. Computed electron and hole trapping levels provide insight into the positive charge buildup in bulk silica observed in negative-bias-temperature-instability, an important degradation mechanism of metal-oxide-semiconductor devices.