First-principles study of the surface phase diagrams of GaN(0001) and (000-1) under the oxide vapor phase epitaxy growth conditions
First-principles study of the surface phase diagrams of GaN(0001) and (000-1) under the oxide vapor phase epitaxy growth conditions
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氧化物气相外延生长条件下GaN(0001)和(000-1)表面相图的第一性原理研究
DOI：
10.1002/pssb.201600706
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
and K. Kakimoto
中科院分区：
文献类型：
--
作者：
T. Kawamura;A. Kitamoto;M. Imade;M. Yoshimura;Y. Mori;Y. Morikawa;Y. Kangawa;and K. Kakimoto
第一性原理计算被用于研究氧化物气相外延生长条件下GaN（000 - 1）和（000-1）表面的稳定结构。作为温度和Ga压力的函数的表面相图进行了描述。发现GaN（0001）表面被OH基团覆盖。对于GaN（000-1）表面，稳定的表面结构是H原子吸附在最顶部的N原子上或O原子稳定地并入Ga单层中。我们讨论了生长条件和O杂质掺入之间的关系。结果表明，高的氢气压力和高温生长条件有利于减少O杂质的掺入。
First‐principles calculations are used to investigate the stable structures of the GaN(0001) and (000–1) surfaces under oxide vapor phase epitaxy growth conditions. The surface phase diagrams as a function of temperature and Ga pressure are described. It was found that the GaN(0001) surface is covered by OH groups. For the GaN(000–1) surface, the stable surface structure is with H atoms adsorbed on the topmost N atoms or an O atom stably incorporated into the Ga monolayer. We discuss the relationship between the growth conditions and O impurity incorporation. From the results, we suggest that high H2pressure and high temperature growth conditions are favorable for decreasing O impurity incorporation.