Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1×1 surface

A. Vittadini; A. Selloni; R. Car; M. Casarin

doi:10.1103/PhysRevB.46.4348

Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1×1 surface

A. Vittadini, A. Selloni, R. Car, M. Casarin

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32 Scopus citations

Abstract

We present first-principles calculations for the initial stages of etching of Si(100) by H atoms. We find that adsorbed SiH3 species [(SiH3(a)] on the H-saturated Si(100)1×1 surface have a negative formation energy. Our results also indicate that the Si-Si backbond breaking which gives rise to the formation of these SiH3(a) defects is possibly promoted by a bonding state between hydrogen and silicon atoms in the second layer.

Original language	English (US)
Pages (from-to)	4348-4351
Number of pages	4
Journal	Physical Review B
Volume	46
Issue number	7
DOIs	https://doi.org/10.1103/PhysRevB.46.4348
State	Published - 1992
Externally published	Yes

All Science Journal Classification (ASJC) codes

Condensed Matter Physics

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10.1103/PhysRevB.46.4348

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abstract = "We present first-principles calculations for the initial stages of etching of Si(100) by H atoms. We find that adsorbed SiH3 species [(SiH3(a)] on the H-saturated Si(100)1×1 surface have a negative formation energy. Our results also indicate that the Si-Si backbond breaking which gives rise to the formation of these SiH3(a) defects is possibly promoted by a bonding state between hydrogen and silicon atoms in the second layer.",

author = "A. Vittadini and A. Selloni and R. Car and M. Casarin",

year = "1992",

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T1 - Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1×1 surface

AU - Vittadini, A.

AU - Selloni, A.

AU - Car, R.

AU - Casarin, M.

PY - 1992

Y1 - 1992

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AB - We present first-principles calculations for the initial stages of etching of Si(100) by H atoms. We find that adsorbed SiH3 species [(SiH3(a)] on the H-saturated Si(100)1×1 surface have a negative formation energy. Our results also indicate that the Si-Si backbond breaking which gives rise to the formation of these SiH3(a) defects is possibly promoted by a bonding state between hydrogen and silicon atoms in the second layer.

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Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1×1 surface

Abstract

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