Self-interstitial–hydrogen complexes in silicon

B. Hourahine; R. Jones; S. Öberg; P. R. Briddon

doi:10.1103/PhysRevB.59.15729

Self-interstitial–hydrogen complexes in silicon

B. Hourahine, R. Jones, S. Öberg, P. R. Briddon

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The vibrational properties of interstitial silane ( SiH 4 ) i and silyl ( SiH 3 ) i molecules in crystalline silicon are calculated using a first-principle, cluster-based, spin-polarized local-density method. The Si-H stretch modes are found to be redshifted by ∼ 300 cm − 1 from those of the isolated molecule, which lie around 2200 cm − 1 . These results refute recent suggestions that modes observed around 2200 cm − 1 , and previously assigned to hydrogenated vacancy defects, are due to these interstitial molecules.

Original language	English
Article number	15729
Number of pages	4
Journal	Physical Review B (Condensed Matter)
Volume	59
Issue number	24
DOIs	https://doi.org/10.1103/PhysRevB.59.15729
Publication status	Published - 15 Jun 1999

Keywords

crystalline silicon
molecules
Si-H stretch modes
isolated molecule

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10.1103/PhysRevB.59.15729

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title = "Self-interstitial–hydrogen complexes in silicon",

abstract = "The vibrational properties of interstitial silane ( SiH 4 ) i and silyl ( SiH 3 ) i molecules in crystalline silicon are calculated using a first-principle, cluster-based, spin-polarized local-density method. The Si-H stretch modes are found to be redshifted by ∼ 300 cm − 1 from those of the isolated molecule, which lie around 2200 cm − 1 . These results refute recent suggestions that modes observed around 2200 cm − 1 , and previously assigned to hydrogenated vacancy defects, are due to these interstitial molecules.",

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author = "B. Hourahine and R. Jones and S. {\"O}berg and Briddon, {P. R.}",

year = "1999",

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doi = "10.1103/PhysRevB.59.15729",

language = "English",

volume = "59",

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T1 - Self-interstitial–hydrogen complexes in silicon

AU - Hourahine, B.

AU - Jones, R.

AU - Öberg, S.

AU - Briddon, P. R.

PY - 1999/6/15

Y1 - 1999/6/15

N2 - The vibrational properties of interstitial silane ( SiH 4 ) i and silyl ( SiH 3 ) i molecules in crystalline silicon are calculated using a first-principle, cluster-based, spin-polarized local-density method. The Si-H stretch modes are found to be redshifted by ∼ 300 cm − 1 from those of the isolated molecule, which lie around 2200 cm − 1 . These results refute recent suggestions that modes observed around 2200 cm − 1 , and previously assigned to hydrogenated vacancy defects, are due to these interstitial molecules.

AB - The vibrational properties of interstitial silane ( SiH 4 ) i and silyl ( SiH 3 ) i molecules in crystalline silicon are calculated using a first-principle, cluster-based, spin-polarized local-density method. The Si-H stretch modes are found to be redshifted by ∼ 300 cm − 1 from those of the isolated molecule, which lie around 2200 cm − 1 . These results refute recent suggestions that modes observed around 2200 cm − 1 , and previously assigned to hydrogenated vacancy defects, are due to these interstitial molecules.

KW - crystalline silicon

KW - molecules

KW - Si-H stretch modes

KW - isolated molecule

UR - http://journals.aps.org/prb/

U2 - 10.1103/PhysRevB.59.15729

DO - 10.1103/PhysRevB.59.15729

M3 - Article

SN - 0163-1829

VL - 59

JO - Physical Review B (Condensed Matter)

JF - Physical Review B (Condensed Matter)

IS - 24

M1 - 15729

ER -

Self-interstitial–hydrogen complexes in silicon

Abstract

Keywords

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