Si + SiH4 reactions and implications for hot-wire CVD of a-Si:H: Computational studies

R. P. Muller; J. K. Holt; D. G. Goodwin; W. A. Goddard

doi:10.1557/proc-609-a6.1

Si + SiH₄ reactions and implications for hot-wire CVD of a-Si:H: Computational studies

R. P. Muller
, J. K. Holt
, D. G. Goodwin
, W. A. Goddard

California Institute of Technology

Research output: Contribution to journal › Conference article › peer-review

Abstract

Gas phase chemistry is believed to play an important role in hot-wire CVD of amorphous silicon, serving to convert the highly-reactive atomic Si produced at the wire into a less-reactive species by reaction with ambient SiH₄. In this paper, we use quantum chemistry computations (B3LYP/cc-pvTZ) to examine the energetics and rates of possible gas-phase reactions between Si and SiH₄. The results indicate that formation of disilyne (Si₂H₂) is energetically favorable. Unlike other products of this reaction, Si₂H₂ does not require collisional stabilization, and thus this species is the most likely candidate for a benevolent precursor that participates in the growth of high-quality Si films.

Original language	English
Pages (from-to)	A611-A617
Journal	Materials Research Society Symposium - Proceedings
Volume	609
DOIs	https://doi.org/10.1557/proc-609-a6.1
Publication status	Published - 1 Jan 2000
Externally published	Yes
Event	Amorphous and Heterogeneus Silicon Thin Films-2000 - San Francisco, CA, United States Duration: 24 Apr 2000 → 28 Apr 2000

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title = "Si + SiH4 reactions and implications for hot-wire CVD of a-Si:H: Computational studies",

abstract = "Gas phase chemistry is believed to play an important role in hot-wire CVD of amorphous silicon, serving to convert the highly-reactive atomic Si produced at the wire into a less-reactive species by reaction with ambient SiH4. In this paper, we use quantum chemistry computations (B3LYP/cc-pvTZ) to examine the energetics and rates of possible gas-phase reactions between Si and SiH4. The results indicate that formation of disilyne (Si2H2) is energetically favorable. Unlike other products of this reaction, Si2H2 does not require collisional stabilization, and thus this species is the most likely candidate for a benevolent precursor that participates in the growth of high-quality Si films.",

author = "Muller, \{R. P.\} and Holt, \{J. K.\} and Goodwin, \{D. G.\} and Goddard, \{W. A.\}",

year = "2000",

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doi = "10.1557/proc-609-a6.1",

language = "English",

volume = "609",

pages = "A611--A617",

journal = "Materials Research Society Symposium - Proceedings",

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note = "Amorphous and Heterogeneus Silicon Thin Films-2000 ; Conference date: 24-04-2000 Through 28-04-2000",

}

TY - JOUR

T1 - Si + SiH4 reactions and implications for hot-wire CVD of a-Si:H

T2 - Amorphous and Heterogeneus Silicon Thin Films-2000

AU - Muller, R. P.

AU - Holt, J. K.

AU - Goodwin, D. G.

AU - Goddard, W. A.

PY - 2000/1/1

Y1 - 2000/1/1

N2 - Gas phase chemistry is believed to play an important role in hot-wire CVD of amorphous silicon, serving to convert the highly-reactive atomic Si produced at the wire into a less-reactive species by reaction with ambient SiH4. In this paper, we use quantum chemistry computations (B3LYP/cc-pvTZ) to examine the energetics and rates of possible gas-phase reactions between Si and SiH4. The results indicate that formation of disilyne (Si2H2) is energetically favorable. Unlike other products of this reaction, Si2H2 does not require collisional stabilization, and thus this species is the most likely candidate for a benevolent precursor that participates in the growth of high-quality Si films.

AB - Gas phase chemistry is believed to play an important role in hot-wire CVD of amorphous silicon, serving to convert the highly-reactive atomic Si produced at the wire into a less-reactive species by reaction with ambient SiH4. In this paper, we use quantum chemistry computations (B3LYP/cc-pvTZ) to examine the energetics and rates of possible gas-phase reactions between Si and SiH4. The results indicate that formation of disilyne (Si2H2) is energetically favorable. Unlike other products of this reaction, Si2H2 does not require collisional stabilization, and thus this species is the most likely candidate for a benevolent precursor that participates in the growth of high-quality Si films.

UR - https://www.scopus.com/pages/publications/0034431107

U2 - 10.1557/proc-609-a6.1

DO - 10.1557/proc-609-a6.1

M3 - Conference article

AN - SCOPUS:0034431107

SN - 0272-9172

VL - 609

SP - A611-A617

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

Y2 - 24 April 2000 through 28 April 2000

ER -

Si + SiH₄ reactions and implications for hot-wire CVD of a-Si:H: Computational studies

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