Publication

Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts

Alfredo Pasquarello
2001
Journal Articles

Abstract

Using a first-principles approach, we investigate nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces by comparing calculated core-level shifts with measured photoemission spectra. Fully relaxed model structures are generated in which N atoms occur in a variety of positions and bonding configurations that include, in particular, H nearest neighbors and dangling bonds. By establishing a correspondence between the bonding environment of the N atoms and their 1s core-level shifts, we provide a scheme for the interpretation of experimental photoemission spectra for both the nitrided surface and the nitrided interface. We also calculate Si 2p core-level shifts focusing on the effects of Si-N bonds, and find good agreement with experiment also in this case.

Official source

https://infoscience.epfl.ch/entities/publication/d91cf3ea-60e4-473b-973b-bfb0405182ef

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Alfredo Pasquarello
2001
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/d91cf3ea-60e4-473b-973b-bfb0405182ef

About this result

Related concepts (32)

Covalent bond

A covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.

Chemical bond

A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.

X-ray photoelectron spectroscopy

X-ray photoelectron spectroscopy (XPS) is a surface-sensitive quantitative spectroscopic technique based on the photoelectric effect that can identify the elements that exist within a material (elemental composition) or are covering its surface, as well as their chemical state, and the overall electronic structure and density of the electronic states in the material. XPS is a powerful measurement technique because it not only shows what elements are present, but also what other elements they are bonded to.

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Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts

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