III-V semiconductor - oxide interfaces have attracted huge interest due to their substantial potential in electronic applications. However, due to the extreme complexity of the modeling of the interfaces, there are only few ab initio studies of these interfaces.

Several model interfaces of native InPO₄ oxides are designed in this study. It is shown that energies of the (quasi-)coherent interfaces are much smaller than energies of the incoherent interfaces. Furthermore, it is pointed out that the interface energy can stabilize oxide structures not found in bulk form. Relatively small strain energy and configurational match imply a small interface energy.

It is estimated that the gap state density of the In-terminated quasi-coherent interfaces is small or zero. However, partial oxidation of the substrate P atoms, which can be induced, e.g., by non-stoichiometry of the oxide, causes distinct gap states. This is a mechanism to explain Fermi level pinning of the III-V – oxide interfaces. Non-stoichiometric compositions are also investigated. Experimental results on InP native oxide growth are discussed. The models can be used to study various properties of the interfaces and more complex models including, e.g., dislocations or non-planar surfaces can be based on the models.

III-V 半导体-氧化物界面由于其在电子应用中的巨大潜力而​​引起了极大的兴趣。然而，由于接口建模的极端复杂性，对这些接口的从头研究很少。

本研究设计了几种原生 InPO ₄氧化物的模型界面。结果表明，（准）相干界面的能量远小于非相干界面的能量。此外，还指出界面能可以稳定以块状形式不存在的氧化物结构。相对小的应变能和构型匹配意味着小的界面能。

据估计，终止的准相干界面的间隙态密度很小或为零。然而，衬底P原子的部分氧化，例如可以由氧化物的非化学计量引起的，导致明显的间隙态。这是解释 III-V - 氧化物界面的费米能级钉扎的机制。还研究了非化学计量组合物。讨论了 InP 原生氧化物生长的实验结果。模型可用于研究界面的各种特性，并且更复杂的模型包括例如位错或非平面表面可基于模型。