Prediction of B - Sii - F complex formation and its role in B transient enhanced diffusion suppression and deactivation

Scott A. Harrison; Thomas F. Edgar; Gyeong S. Hwang

doi:10.1063/1.2710432

Prediction of B - Si_i - F complex formation and its role in B transient enhanced diffusion suppression and deactivation

Scott A. Harrison, Thomas F. Edgar, Gyeong S. Hwang

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Abstract

Gradient corrected density functional calculations are used to examine the interaction of boron and fluorine in crystalline silicon. We have determined the formation of a stable boron-silicon-fluorine (B_s - Si_i - F_i) complex in which the B and F atoms are indirectly connected through a Si interstitial, while the direct B - F bonding interaction is likely to be insignificant. Depending on dissociation reactions, the binding energy of the B_s - Si_i - F_i complex is predicted to be 1.82-1.91 eV relative to the corresponding products in the neutral state. We also show the atomic structure and bonding mechanism of B_s - Si _i - F_i and discuss the potential role of B_s - Si_i - F_i formation in B transient enhanced diffusion suppression and deactivation.

Original language	English
Article number	066102
Journal	Journal of Applied Physics
Volume	101
Issue number	6
DOIs	https://doi.org/10.1063/1.2710432
State	Published - 2007

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@article{a9e353f6023e4ff887b3756021ec448f,

title = "Prediction of B - Sii - F complex formation and its role in B transient enhanced diffusion suppression and deactivation",

abstract = "Gradient corrected density functional calculations are used to examine the interaction of boron and fluorine in crystalline silicon. We have determined the formation of a stable boron-silicon-fluorine (Bs - Sii - Fi) complex in which the B and F atoms are indirectly connected through a Si interstitial, while the direct B - F bonding interaction is likely to be insignificant. Depending on dissociation reactions, the binding energy of the Bs - Sii - Fi complex is predicted to be 1.82-1.91 eV relative to the corresponding products in the neutral state. We also show the atomic structure and bonding mechanism of Bs - Si i - Fi and discuss the potential role of Bs - Sii - Fi formation in B transient enhanced diffusion suppression and deactivation.",

author = "Harrison, {Scott A.} and Edgar, {Thomas F.} and Hwang, {Gyeong S.}",

note = "Funding Information: One of the authors (G.S.H.) greatly acknowledges the Welch Foundation (F-1535) and the National Science Foundation (CAREER-CTS-0449373 and ECS-0304026) for their partial financial support. Another author (S.A.H.) would like to thank the NSF for support in the form of a graduate research fellowship and the University of Texas for a continuing doctoral fellowship. The authors would also like to thank the Texas Advanced Computing Center for use of their computing resources.",

year = "2007",

doi = "10.1063/1.2710432",

language = "English",

volume = "101",

journal = "Journal of Applied Physics",

issn = "0021-8979",

publisher = "American Institute of Physics",

number = "6",

}

TY - JOUR

T1 - Prediction of B - Sii - F complex formation and its role in B transient enhanced diffusion suppression and deactivation

AU - Harrison, Scott A.

AU - Edgar, Thomas F.

AU - Hwang, Gyeong S.

N1 - Funding Information: One of the authors (G.S.H.) greatly acknowledges the Welch Foundation (F-1535) and the National Science Foundation (CAREER-CTS-0449373 and ECS-0304026) for their partial financial support. Another author (S.A.H.) would like to thank the NSF for support in the form of a graduate research fellowship and the University of Texas for a continuing doctoral fellowship. The authors would also like to thank the Texas Advanced Computing Center for use of their computing resources.

PY - 2007

Y1 - 2007

N2 - Gradient corrected density functional calculations are used to examine the interaction of boron and fluorine in crystalline silicon. We have determined the formation of a stable boron-silicon-fluorine (Bs - Sii - Fi) complex in which the B and F atoms are indirectly connected through a Si interstitial, while the direct B - F bonding interaction is likely to be insignificant. Depending on dissociation reactions, the binding energy of the Bs - Sii - Fi complex is predicted to be 1.82-1.91 eV relative to the corresponding products in the neutral state. We also show the atomic structure and bonding mechanism of Bs - Si i - Fi and discuss the potential role of Bs - Sii - Fi formation in B transient enhanced diffusion suppression and deactivation.

AB - Gradient corrected density functional calculations are used to examine the interaction of boron and fluorine in crystalline silicon. We have determined the formation of a stable boron-silicon-fluorine (Bs - Sii - Fi) complex in which the B and F atoms are indirectly connected through a Si interstitial, while the direct B - F bonding interaction is likely to be insignificant. Depending on dissociation reactions, the binding energy of the Bs - Sii - Fi complex is predicted to be 1.82-1.91 eV relative to the corresponding products in the neutral state. We also show the atomic structure and bonding mechanism of Bs - Si i - Fi and discuss the potential role of Bs - Sii - Fi formation in B transient enhanced diffusion suppression and deactivation.

UR - http://www.scopus.com/inward/record.url?scp=34047093812&partnerID=8YFLogxK

U2 - 10.1063/1.2710432

DO - 10.1063/1.2710432

M3 - Article

AN - SCOPUS:34047093812

SN - 0021-8979

VL - 101

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 6

M1 - 066102

ER -

Prediction of B - Sii - F complex formation and its role in B transient enhanced diffusion suppression and deactivation

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Prediction of B - Si_i - F complex formation and its role in B transient enhanced diffusion suppression and deactivation