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arXiv · 1610.08365

Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO$_2$ interfaces

Jianqiu Huang·Eric Tea·Guanchen Li·Céline Hin
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Abstract

The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO$_2$ interfaces but its characteristics at metal-silica interfaces remain unclear. In this study, we performed Density Functional Theory (DFT) calculations to study the hydrogen release mechanism at the typical Al/SiO$_2$ metal-oxide interface. We found that interstitial hydrogen atoms can break interfacial Al-Si bonds, passivating a Si $sp^3$ orbital. Interstitial hydrogen atoms can also break interfacial Al-O bonds, or be adsorbed at the interface on aluminum, forming stable Al-H-Al bridges. We showed that hydrogenated O-H, Si-H and Al-H bonds at the Al/SiO$_2$ interfaces are polarized. The resulting bond dipole weakens the O-H and Si-H bonds, but strengthens the Al-H bond under the application of a positive bias at the metal gate. Our calculations indicate that Al-H bonds and O-H bonds are more important than Si-H bonds for the hydrogen release process.

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Jianqiu Huang, Eric Tea, Guanchen Li, Céline Hin. 2016-10-26. Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO$_2$ interfaces. https://doi.org/10.1016/j.apsusc.2017.02.059

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