Publication

Alignment of hydrogen-related defect levels at the Si-SiO2 interface

Alfredo Pasquarello
2007
Journal Articles

Abstract

We propose a method within density functional theory for aligning defect energy levels at interfaces without relying on experimental data. We apply our scheme to the alignment of charge transition levels of the interstitial hydrogen and the hydrogen bridge defect (-Si-H-Si-) at the Si-SiO2 interface. We find that the +/- charge transition level of the interstitial hydrogen is located in the upper part of the silicon band gap. The defect level alignment obtained in our scheme supports that the hydrogen bridge defect may play an important role in stress-induced leakage current generation, as proposed previously. (c) 2007 Elsevier B.V. All rights reserved.

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https://infoscience.epfl.ch/entities/publication/1f2fd7c8-8178-421e-94d6-ed615bd198a5

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Alfredo Pasquarello
2007
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/1f2fd7c8-8178-421e-94d6-ed615bd198a5

About this result

Related concepts (29)

Interstitial defect

In materials science, an interstitial defect is a type of point crystallographic defect where an atom of the same or of a different type, occupies an interstitial site in the crystal structure. When the atom is of the same type as those already present they are known as a self-interstitial defect. Alternatively, small atoms in some crystals may occupy interstitial sites, such as hydrogen in palladium.

Energy level

A quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules.

Transition metal

In chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.

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Alignment of hydrogen-related defect levels at the Si-SiO2 interface

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