Interactions between nitrogen , hydrogen , and gallium vacancies in GaAs 1 À x N x alloys
Interactions between nitrogen , hydrogen , and gallium vacancies in GaAs 1 À x N x alloys
复制标题
GaAs 1 À x N x 合金中氮、氢和镓空位之间的相互作用
DOI：
--
复制
发表时间：
2003
期刊：
影响因子：
--
通讯作者：
S. Kurtz
中科院分区：
文献类型：
--
作者：
A. Janotti;S. Wei;S. Zhang;S. Kurtz
用第一性原理总能量计算方法研究了H对GaAs 12 xNx稀合金中Ga空位VGa和N相互作用的影响。我们发现，N结合到Ga空位，并且在H的存在下，这种结合得到增强。VGa与N和H~+键合形成N-HVGa络合物的形成能！可以比GaAs中孤立Ga空位VGa低2 eV以上。我们的发现，VGa的浓度随着N的增加，甚至更多的H的存在下，使我们能够解释最近的几个实验。
The effects of H on the interaction between Ga vacancies VGa and N in GaAs12xNx dilute alloys are studied through first-principles total-energy calculations. We find that N binds to Ga vacancies and that in the presence of H this binding is enhanced. The formation energy of VGa bonded to N and H~resulting in a N-HVGa complex! can be more than 2 eV lower than that of the isolated Ga vacancy VGa in GaAs. Our finding that the concentration of VGa increases with N and even more in the presence of H allows us to interpret several recent experiments.