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首页> 外文期刊>Japanese Journal of Applied Physics. Part 1, Regular Papers & Short Notes >First-Principles Analyses of O_2 Molecules around Ultrathin SiO_2/Si(100) Interface
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First-Principles Analyses of O_2 Molecules around Ultrathin SiO_2/Si(100) Interface

机译：超薄SiO_2 / Si（100）界面周围O_2分子的第一性原理分析

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摘要

The microscopic structures and reaction mechanisms of O_2 molecules at ultrathin SiO_2/Si(100) interface are investigated based on first-principles total-energy calculations. It is found that the molecular-type oxygen is stable in the SiO_2 region of the interface, while the O_2 in the Si substrate dissociates and two Si-O-Si bonds are formed. It is also found that the O_2 in the SiO_2 region can directly react with the Si substrate. The energy barrier for its reaction (0.2 eV) does not correspond to (previously consented) severing process of interfacial Si-Si bonds, but to the formation of weak Si-O bonds between the O atoms of oxidant and the interfacial Si atoms: The hybridization of the oxygen-2p orbitals of the oxidant and the valence band states of the Si substrate is the principal factor of the reaction. The calculated results imply that other microscopic mechanisms such as accumulation of interfacial strain or its release mechanisms are involved in the interfacial reaction during Si oxidation.
机译：基于第一性原理的总能计算，研究了超薄SiO_2 / Si（100）界面上O_2分子的微观结构和反应机理。发现分子型氧在界面的SiO_2区域中是稳定的，而Si衬底中的O_2解离并形成两个Si-O-Si键。还发现，SiO_2区域中的O_2可以直接与Si衬底反应。反应的能垒（0.2 eV）不对应于（先前同意的）界面Si-Si键的切断过程，而是对应于氧化剂的O原子与界面Si原子之间形成的弱Si-O键：氧化剂的氧2p轨道与Si衬底的价带态的杂化是反应的主要因素。计算结果表明，Si氧化过程中的界面反应还涉及其他微观机制，例如界面应变的积累或其释放机制。

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