Substrate engineering in stabilizing epitaxial MgO(1 1 1) polar ultrathin films: first-principles calculations
Substrate engineering in stabilizing epitaxial MgO(1 1 1) polar ultrathin films: first-principles calculations
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DOI：
10.1088/0953-8984/26/31/315014
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发表时间：
2014-08
期刊：
影响因子：
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通讯作者：
Feifei Li;Yexin Feng;Zhenpeng Hu;Jingjun Xu;Lixin Zhang
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文献类型：
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作者：
Feifei Li;Yexin Feng;Zhenpeng Hu;Jingjun Xu;Lixin Zhang
在异质衬底上生长MgO（111）极性非晶薄膜（PUF）在技术上具有挑战性。通过使用第一性原理计算，我们表明，虽然O-终端的支持PUF可以完全钝化H吸附原子，在界面处的Mg-终端的补偿是稳定的关键。高度需要跨界面的适当电荷转移，这由形成界面的两个表面之间的功函数差决定。以Ag（111）为例，我们提出薄的Pt缓冲层可以提高衬底的功函数，显著提高PUF的质量。
Growing MgO(1 1 1) polar ultrathin films (PUFs) on heterogeneous substrates is technologically challenging. By using first-principles calculations, we show that while the O-termination of the supported PUF can be perfectly passivated by H adatoms, the compensation of the Mg-termination at the interface is the key to the stabilization. Proper charge transfer across the interface is highly required, which is dominated by the work function difference between the two surfaces that form the interface. Taking Ag(1 1 1) as an example, we propose that a thin Pt buffer layer can increase the work function of the substrate, and improve the PUF quality significantly.