As the conventional hydrogen-termination method has a limited ability to improve the interface quality between SiO₂ and its Si substrate, an alternative termination method to reduce the influence of interface states is necessary. Interface engineering using first-principles calculations to suppress the influence of interface states is proposed based on the findings that silicon with dangling bonds is their primary origin. First-principles calculations indicate that the interface states can be terminated with oxygen when incorporated into the SiO₂/Si interface without additional oxidation, which generates other interface states from an appropriate oxygen-anneal process. It is experimentally shown that such an oxygen termination can be realized in slow and low-temperature annealing, and the oxygen-termination method is a promising alternative for hydrogen termination. The stronger Si–O bond introduced from the oxygen termination compared with the Si–H bonds from hydrogen termination ensures a better interface quality. As one oxygen atom terminates two silicon atoms, the oxygen-termination method can efficiently suppress the number of interface defects compared with hydrogen and fluorine termination. The mobility degradation due to the interface states was improved more from oxygen termination than from hydrogen termination because the strength of Coulomb scattering due to Si–O dipoles is reduced from the heavier oxygen mass. Theoretical predictions were verified using experiments, indicating that the oxygen-termination method under appropriately optimized annealing conditions (speed and temperature) is a promising candidate to improve the interface quality by reducing the influence of interface states.

中文翻译：

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具有新型载流子迁移率模型的高性能MOSFET的界面缺陷工程：理论和实验验证

由于常规的氢封端方法在改善SiO ₂和其Si衬底之间的界面质量方面的能力有限，因此需要另一种终止方法以减少界面态的影响。基于具有悬空键的硅是其主要来源的发现，提出了使用第一性原理计算来抑制界面态影响的界面工程。第一性原理计算表明，将界面态掺入SiO ₂时可以用氧终止/ Si界面，无需额外的氧化，可通过适当的氧退火过程生成其他界面状态。实验表明，这种氧终止可以在缓慢和低温退火中实现，并且氧终止方法是氢终止的有希望的替代方法。与氢末端的Si-H键相比，从氧末端引入的Si-O键更强，可确保更好的界面质量。由于一个氧原子终止两个硅原子，因此与氢和氟终止反应相比，氧终止方法可以有效地抑制界面缺陷的数量。氧终止作用比氢终止作用改善了界面状态引起的迁移率降低，这是因为较重的氧质量降低了由Si-O偶极子引起的库仑散射的强度。使用实验验证了理论预测，表明在适当优化的退火条件（速度和温度）下采用氧终止方法可通过减少界面状态的影响来提高界面质量。