Explaining doping in material research (Hf substitution in ZnO films) by directly quantifying the van der Waals force.,Physical Chemistry Chemical Physics

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Explaining doping in material research (Hf substitution in ZnO films) by directly quantifying the van der Waals force.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-02-10 , DOI: 10.1039/c9cp06441a
Chia-Yun Lai ₁ , Sergio Santos , Toni Moser , Boulos Alfakes , Jin-You Lu , Tuza Olukan , Nitul Rajput , Tobias Boström , Matteo Chiesa

Affiliation

Non-monotonic behavior has been observed in the optoelectronic properties of ZnO thin films as doped with Hf (HZO). Here we propose that two competing mechanisms are responsible for such behaviour. Specifically, we propose that provided two crystal orientations dominate film growth, only one of them might be responsible for direct Hf substitution. Nonmonotonic behaviour is expected at once by considering that preferential growth of the crystal that allows for direct Hf substitution is inhibited by Hf concentration in the manufacturing process. This inhibition would also be a thermodynamic consequence of Hf substitution. Maxima in Hf substitution is thus reached at a point where enough crystals exhibit the preferential orientation, and where enough Hf is present on the surface for substitution. Outside this optimum scenario, Hf substitution can only decrease. We interpret the surface phenomena by discussing surface energy and the van der Waals forces as measured experimentally by means of atomic force microscopy.

中文翻译：

通过直接量化范德华力来解释材料研究中的掺杂（ZnO薄膜中的Hf替代）。

在掺有Hf（HZO）的ZnO薄膜的光电特性中已经观察到非单调行为。在这里，我们建议两种竞争机制负责这种行为。具体来说，我们建议在两个晶体取向主导薄膜生长的情况下，只有其中一个可能直接导致H的取代。通过考虑在制造过程中Hf浓度会抑制允许直接Hf取代的晶体的优先生长，可以立即实现非单调行为。这种抑制作用也是Hf取代的热力学结果。因此，在足够多的晶体表现出优先取向并且在表面上存在足够的Hf用于取代的位置达到Hf取代的最大值。在此最佳方案之外，Hf替代只能减少。通过讨论表面能和通过原子力显微镜实验测量的范德华力来解释表面现象。

更新日期：2020-02-19

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