Theoretical Insights for Improving the Schottky-Barrier Height at the Ga2O3/Pt Interface
Theoretical Insights for Improving the Schottky-Barrier Height at the Ga2O3/Pt Interface
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DOI：
10.1103/physrevapplied.16.064064
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发表时间：
2021-07
影响因子：
4.6
通讯作者：
Félix Therrien;A. Zakutayev;V. Stevanović
中科院分区：
文献类型：
--
作者：
Félix Therrien;A. Zakutayev;V. Stevanović
在这项工作中，我们研究的肖特基势垒高度（SBH）之间的结$\beta$-Ga$_2$O$_3$和铂，下一代的高功率和高温电子器件的一个非常重要的系统。具体而言，我们得到界面原子结构在不同的方向，使用我们的结构匹配算法和计算它们的SBH使用电子结构计算的基础上混合密度泛函理论。发现铂的取向和应变对势垒高度的影响很小。相反，我们发现，分解水（H.OH），这可能是目前在界面处从Ga $_2$O$_3 $衬底制备，有很强的影响SBH，特别是在（$\overline{2}$01）取向。SBH的范围可以从原始界面的2 eV到完全H.OH覆盖的接近零。这一结果表明，SBH的$\sim$2 ~eV可以实现的Ga $2 $O $3 $（$\overline{2}$01）/Pt结使用的衬底制备方法，可以减少在界面处的吸附水的量。
In this work we study the Schottky barrier height (SBH) at the junction between $\beta$-Ga$_2$O$_3$ and platinum, a system of great importance for the next generation of high-power and high-temperature electronic devices. Specifically, we obtain interfacial atomic structures at different orientations using our structure matching algorithm and compute their SBH using electronic structure calculations based on hybrid density functional theory. The orientation and strain of platinum are found to have little impact on the barrier height. In contrast, we find that decomposed water (H.OH), which could be present at the interface from Ga$_2$O$_3$ substrate preparation, has a strong influence on the SBH, in particular in the ($\overline{2}$01) orientation. The SBH can range from $\sim$2 eV for the pristine interface to nearly zero for the full H.OH coverage. This result suggests that SBH of $\sim$2~eV can be achieved for the Ga$_2$O$_3$($\overline{2}$01)/Pt junction using the substrate preparation methods that can reduce the amount of adsorbed water at the interface.