First-principles study of polar, nonpolar, and semipolar GaN surfaces during oxide vapor phase epitaxy growth
First-principles study of polar, nonpolar, and semipolar GaN surfaces during oxide vapor phase epitaxy growth
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DOI：
10.7567/jjap.57.115504
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发表时间：
2018-10
影响因子：
1.5
通讯作者：
T. Kawamura;A. Kitamoto;M. Imade;M. Yoshimura;Y. Mori;Y. Morikawa;Y. Kangawa;K. Kakimoto;T. Akiyama
中科院分区：
文献类型：
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作者：
T. Kawamura;A. Kitamoto;M. Imade;M. Yoshimura;Y. Mori;Y. Morikawa;Y. Kangawa;K. Kakimoto;T. Akiyama
通过第一原理计算检查了经历氧化物气相外延 (OVPE) 生长的极性、非极性和半极性 GaN 表面的稳定结构。温度和压力生长条件与稳定表面结构之间的关系在表面相图中描述。结果表明，O原子稳定地结合到N极性和非极性表面的N空位中。 O 原子从 GaN 表面的解吸能估计约为 7 eV 或更高。这表明在1500 K的OVPE生长条件下，O原子不容易从GaN表面解吸。在计算值中，来自表面的解吸能最高，来自表面的解吸能最小。其他表面之间的解吸能没有显着差异。
Stable structures of polar, nonpolar, and semipolar GaN surfaces undergoing oxide vapor phase epitaxy (OVPE) growth were examined with first-principles calculations. The relationships between temperature and pressure growth conditions and stable surface structures are described in surface phase diagrams. The results revealed that an O atom was stably incorporated into the N vacancy site in the N-polar and nonpolar surfaces. The desorption energy of the O atom from the GaN surfaces was estimated to be about 7 eV or higher. This indicates that the O atom did not readily desorb from the GaN surfaces under OVPE growth conditions at 1500 K. The desorption energy from the surface was the highest and that from the surface was the smallest among the calculated values. There was no significant difference in desorption energy among other surfaces.