Hydrogen-induced instability on the flat Si(001) surface via steric repulsion

F. A. Reboredo; S. B. Zhang; Alex Zunger

doi:10.1103/physrevb.63.125316

Hydrogen-induced instability on the flat Si(001) surface via steric repulsion

F. A. Reboredo, S. B. Zhang, Alex Zunger

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21 Scopus citations

Abstract

The exposure of the miscut Si(001) surface to H gives rise to a rich sequence of stable step structures as a function of the H chemical potential. First-principles calculations of step-formation energies show that the formation of steps on the (2 × 1) reconstructed surface requires energy, but that on the (1 × 1) surface, steps form exothermically. This explains surface roughness at high H chemical potentials.

Original language	English
Article number	125316
Pages (from-to)	1253161-1253165
Number of pages	5
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	63
Issue number	12
DOIs	https://doi.org/10.1103/physrevb.63.125316
State	Published - 2001
Externally published	Yes

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title = "Hydrogen-induced instability on the flat Si(001) surface via steric repulsion",

abstract = "The exposure of the miscut Si(001) surface to H gives rise to a rich sequence of stable step structures as a function of the H chemical potential. First-principles calculations of step-formation energies show that the formation of steps on the (2 × 1) reconstructed surface requires energy, but that on the (1 × 1) surface, steps form exothermically. This explains surface roughness at high H chemical potentials.",

author = "Reboredo, {F. A.} and Zhang, {S. B.} and Alex Zunger",

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AU - Zunger, Alex

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N2 - The exposure of the miscut Si(001) surface to H gives rise to a rich sequence of stable step structures as a function of the H chemical potential. First-principles calculations of step-formation energies show that the formation of steps on the (2 × 1) reconstructed surface requires energy, but that on the (1 × 1) surface, steps form exothermically. This explains surface roughness at high H chemical potentials.

AB - The exposure of the miscut Si(001) surface to H gives rise to a rich sequence of stable step structures as a function of the H chemical potential. First-principles calculations of step-formation energies show that the formation of steps on the (2 × 1) reconstructed surface requires energy, but that on the (1 × 1) surface, steps form exothermically. This explains surface roughness at high H chemical potentials.

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JF - Physical Review B - Condensed Matter and Materials Physics

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ER -

Hydrogen-induced instability on the flat Si(001) surface via steric repulsion

Abstract

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