Theoretical investigations for the adsorption behavior of O atoms on both Ga‐polar (+c) surface and N‐polar (c) GaN surfaces using ab initio calculations to clarify the influence of adsorption behavior on oxygen incorporation are presented. The calculations demonstrate that the O atom is stabilized by forming GaOH bond on the flat +c plane GaN(0001) surface, while the topmost N atom is replaced by the O atom on the flat c plane GaN(000) surface. The calculations using the nudged elastic band method also reveal that the energy barriers for oxygen incorporation on the flat c plane surface are comparable to that on the flat +c plane surface. Furthermore, the adsorption energy on the c plane surface drastically increases on the vicinal surface with step edges and kinks, indicating that step edges and kinks enhance the incorporation of O atoms on the c plane surfaces. The calculated results offer better understanding of the atom‐scale mechanisms for the orientation dependence of oxygen concentrations in GaN.

中文翻译：

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极性 GaN 表面氧吸附行为的从头算研究

使用 O 原子在 Ga 极性 (+c) 表面和 N 极性 (c) GaN 表面上的吸附行为的理论研究从头开始提出了澄清吸附行为对氧掺入影响的计算。计算表明，O原子通过在平坦的+c面GaN(0001)表面上形成GaOH键而稳定，而最上面的N原子在平坦的c面GaN(000)表面上被O原子取代。使用微移弹性带方法的计算还表明，平坦的 c 平面表面上氧结合的能垒与平坦的 +c 平面表面上的能垒相当。此外，c 面表面的吸附能在具有阶梯边缘和扭结的邻近表面上急剧增加，表明阶梯边缘和扭结增强了 O 原子在 c 面表面的结合。计算结果有助于更好地理解 GaN 中氧浓度的取向依赖性的原子尺度机制。