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Epitaxial phase of hafnium dioxide for ultrascaled electronics

机译：用于超大规模电子产品的二氧化ha外延相

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摘要

We propose a mechanism leading to the local epitaxy observed in HfO_2 films grown on Ge(001). Our model is based on state-of-the-art ab initio calculations compared with available experimental data. According to the proposed model, the observed preferential orientation of the monoclinic structure is related to the relaxation of the epitaxially stabilized anatase phase when a critical thickness is reached. In fact, the preferential orientation of the monoclinic structure follows the in-plane axis of the anatase phase, as proven by accurate x-ray scattering data. We predict that the anatase phase, which has no bulk counterpart and has a calculated dielectric constant comparable to the bulk monoclinic one, is almost lattice matched with the Ge(001) substrate. Although the observation of the anatase phase is still missing, its stabilization would allow a control at the atomic level of the HfO_2/Ge(001) interface, possibly providing better performances in the next generation complementary-metal-oxide-semiconductor devices.
机译：我们提出了一种机制，导致在Ge（001）上生长的HfO_2薄膜中观察到局部外延。我们的模型基于最先进的从头算计算和可提供的实验数据。根据提出的模型，当达到临界厚度时，观察到的单斜晶结构的优先取向与外延稳定的锐钛矿相的弛豫有关。实际上，单斜晶结构的优先取向遵循锐钛矿相的面内轴，如精确的X射线散射数据所证明的。我们预测，没有本体对应物且具有与本体单斜晶体相当的计算介电常数的锐钛矿相几乎与Ge（001）衬底晶格匹配。尽管仍然缺少对锐钛矿相的观察，但是其稳定将允许在HfO_2 / Ge（001）界面的原子水平上进行控制，从而可能在下一代互补金属氧化物半导体器件中提供更好的性能。

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