Abstract Absolute surface energies of reconstructed polar, nonpolar, and semi-polar GaN surfaces formed under oxide vapor phase epitaxy (OVPE) growth conditions were investigated via first-principles calculations. The relationships of stable surface orientations and surface structures with the growth conditions of Ga pressure and temperature were examined in terms of absolute surface energies. The stability of the surface orientation was in the order (0 0 0 1 ¯ ), (1 1 ¯ 0 1), (1 1 ¯ 0 0), (1 1 2 ¯ 0), (0 0 0 1), and (1 1 ¯ 0 1 ¯ ). High O concentrations on OVPE-grown GaN could be explained in relation to the stability of the (1 1 ¯ 0 1) surface. The stable (1 1 ¯ 0 1) surface consisted of N vacancies and H and O adatoms. Therefore, it was deduced that its appearance results in increased O impurity incorporation.

中文翻译：

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吸附氧的 GaN 表面的绝对表面能

摘要 通过第一性原理计算研究了在氧化物气相外延 (OVPE) 生长条件下形成的重构极性、非极性和半极性 GaN 表面的绝对表面能。从绝对表面能的角度研究了稳定的表面取向和表面结构与 Ga 压力和温度的生长条件之间的关系。表面取向的稳定性顺序为 (0 0 0 1¯ ), (1 1¯ 0 1), (1 1¯ 0 0), (1 1 2¯ 0), (0 0 0 1), and （1 1 ¯ 0 1 ¯ ）。OVPE 生长的 GaN 上的高 O 浓度可以解释为 (1 1 ¯ 0 1) 表面的稳定性。稳定的 (1 1 ¯ 0 1) 表面由 N 空位和 H 和 O 吸附原子组成。因此，推断其出现导致 O 杂质掺入增加。