单畴 III-V 晶体与反相界在硅单原子台阶上的稳定性
Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step
AI总结：
本文利用密度泛函理论比较了台阶状Si衬底上不同III-V晶体构型的稳定性，发现通过改变电荷补偿适应Si单原子台阶的构型比形成反相界更稳定，证明反相界源于动力学驱动的单相3D III-V岛合并而非台阶边缘。
摘要：
本文使用密度泛函理论，比较了在台阶状 Si 衬底上不同 III-V 晶体构型（含或不含反相界，针对突变和补偿界面）的稳定性。通过电荷密度分布和机械应变的原子尺度描述，分析了不同异质结构的热力学稳定性。我们表明，III-V 晶体通过异质界面电荷补偿变化来适应 Si 单原子台阶的构型，比形成反相界的构型稳定得多。因此，本研究证明，III-V/Si 样品中常见的反相界并非源于 Si 单原子台阶边缘，而是源于不可避免地由动力学驱动的单相 3D III-V 岛的合并。
英文摘要：
Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of the different heterostructures is analyzed with an atomic scale description of charge densities distribution and mechani-cal strain. We show that the configuration where a III-V crystal adapts to a Si monoatomic step through change of charge compensation at the hetero-interface is much more stable than the configuration in which an antiphase boundary is formed. This study thus demonstrates that antiphase boundaries commonly observed in III-V/Si samples are not origi-nating from Si monoatomic step edges but from inevitable kinetically driven coalescence of monophase 3D III-V islands.
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