Abstract We discuss the adsorption process of carbon atoms on the AlN{0001} surfaces based on first principles calculations in the framework of density functional theory. Some stable adsorption sites are found on the Al- and N-terminated surfaces that in consequence allow the formation of flat carbon monolayer. Next, by means of the experimentally justified model of the diamond/AlN heterojunction with the growth direction [111] we demonstrate how to improve the energetical stability of the diamond/AlN interfaces by means of certain substitutional defects introduced intentionally to the topmost AlN substrate's layer.

中文翻译：

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基于 DFT 的 AlN 表面碳吸附建模和点缺陷对金刚石/AlN 界面稳定性的影响

摘要 我们在密度泛函理论的框架内基于第一性原理计算讨论了碳原子在 AlN{0001} 表面上的吸附过程。在 Al 和 N 封端的表面上发现了一些稳定的吸附位点，从而允许形成平坦的碳单层。接下来，通过具有生长方向的金刚石/AlN异质结的实验证明模型[111]，我们展示了如何通过有意引入最顶层AlN衬底层的某些替代缺陷来提高金刚石/AlN界面的能量稳定性.