Mechanisms of monovacancy annihilation and type-A defect creation on Si(0 0 1)-2 × 1

Taras A. Kirichenko; Sanjay K. Banerjee; Gyeong S. Hwang

doi:10.1016/j.susc.2004.02.028

Mechanisms of monovacancy annihilation and type-A defect creation on Si(0 0 1)-2 × 1

Taras A. Kirichenko, Sanjay K. Banerjee, Gyeong S. Hwang

Department of Chemical Engineering & Materials Science

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

5 Scopus citations

Abstract

Based on first principles quantum mechanics (DFT/GGA with pseudopotentials) calculations, we propose a new mechanism for monovacancy annihilation and single missing dimer creation. Our study shows that an isolated monovacancy can exist fairly stable, rather than liberating the remaining atom of the 'defect' dimer readily. The liberation barrier is calculated to be 1.3 eV. However, the monovacancy can diffuse rapidly along a dimer row by overcoming a barrier of 0.3 eV, leading to vacancy-vacancy pairing at elevated temperatures. These results suggest that the vacancy-vacancy pairing may play a major role in creating a single missing-dimer vacancy (which is ≈1.8 eV more stable than two isolated monovacancies). We also present the pathways and barriers of (i) the remaining atom hopping between the buckled-up and down site of the 'defect' dimer and (ii) the vacancy diffusion into the subsurface layer.

Original language	English
Pages (from-to)	187-192
Number of pages	6
Journal	Surface Science
Volume	555
Issue number	1-3
DOIs	https://doi.org/10.1016/j.susc.2004.02.028
State	Published - 20 Apr 2004

Bibliographical note

Funding Information:
We thank Dr. Yun Wang and Ms. Devina Pillay for helpful discussions and suggestions. GSH acknowledges the Welch Foundation (grant no.: F-1535) for their partial financial support. Most of our calculations were performed using IBM IA-32 and IBM IA-64 clusters in the Texas Advanced Computing Center.

Keywords

Ab initio quantum chemical methods and calculations
Diffusion and migration
Silicon
Surface defects

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title = "Mechanisms of monovacancy annihilation and type-A defect creation on Si(0 0 1)-2 × 1",

abstract = "Based on first principles quantum mechanics (DFT/GGA with pseudopotentials) calculations, we propose a new mechanism for monovacancy annihilation and single missing dimer creation. Our study shows that an isolated monovacancy can exist fairly stable, rather than liberating the remaining atom of the 'defect' dimer readily. The liberation barrier is calculated to be 1.3 eV. However, the monovacancy can diffuse rapidly along a dimer row by overcoming a barrier of 0.3 eV, leading to vacancy-vacancy pairing at elevated temperatures. These results suggest that the vacancy-vacancy pairing may play a major role in creating a single missing-dimer vacancy (which is ≈1.8 eV more stable than two isolated monovacancies). We also present the pathways and barriers of (i) the remaining atom hopping between the buckled-up and down site of the 'defect' dimer and (ii) the vacancy diffusion into the subsurface layer.",

keywords = "Ab initio quantum chemical methods and calculations, Diffusion and migration, Silicon, Surface defects",

author = "Kirichenko, {Taras A.} and Banerjee, {Sanjay K.} and Hwang, {Gyeong S.}",

note = "Funding Information: We thank Dr. Yun Wang and Ms. Devina Pillay for helpful discussions and suggestions. GSH acknowledges the Welch Foundation (grant no.: F-1535) for their partial financial support. Most of our calculations were performed using IBM IA-32 and IBM IA-64 clusters in the Texas Advanced Computing Center.",

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AU - Kirichenko, Taras A.

AU - Banerjee, Sanjay K.

AU - Hwang, Gyeong S.

N1 - Funding Information: We thank Dr. Yun Wang and Ms. Devina Pillay for helpful discussions and suggestions. GSH acknowledges the Welch Foundation (grant no.: F-1535) for their partial financial support. Most of our calculations were performed using IBM IA-32 and IBM IA-64 clusters in the Texas Advanced Computing Center.

PY - 2004/4/20

Y1 - 2004/4/20

N2 - Based on first principles quantum mechanics (DFT/GGA with pseudopotentials) calculations, we propose a new mechanism for monovacancy annihilation and single missing dimer creation. Our study shows that an isolated monovacancy can exist fairly stable, rather than liberating the remaining atom of the 'defect' dimer readily. The liberation barrier is calculated to be 1.3 eV. However, the monovacancy can diffuse rapidly along a dimer row by overcoming a barrier of 0.3 eV, leading to vacancy-vacancy pairing at elevated temperatures. These results suggest that the vacancy-vacancy pairing may play a major role in creating a single missing-dimer vacancy (which is ≈1.8 eV more stable than two isolated monovacancies). We also present the pathways and barriers of (i) the remaining atom hopping between the buckled-up and down site of the 'defect' dimer and (ii) the vacancy diffusion into the subsurface layer.

AB - Based on first principles quantum mechanics (DFT/GGA with pseudopotentials) calculations, we propose a new mechanism for monovacancy annihilation and single missing dimer creation. Our study shows that an isolated monovacancy can exist fairly stable, rather than liberating the remaining atom of the 'defect' dimer readily. The liberation barrier is calculated to be 1.3 eV. However, the monovacancy can diffuse rapidly along a dimer row by overcoming a barrier of 0.3 eV, leading to vacancy-vacancy pairing at elevated temperatures. These results suggest that the vacancy-vacancy pairing may play a major role in creating a single missing-dimer vacancy (which is ≈1.8 eV more stable than two isolated monovacancies). We also present the pathways and barriers of (i) the remaining atom hopping between the buckled-up and down site of the 'defect' dimer and (ii) the vacancy diffusion into the subsurface layer.

KW - Ab initio quantum chemical methods and calculations

KW - Diffusion and migration

KW - Silicon

KW - Surface defects

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DO - 10.1016/j.susc.2004.02.028

M3 - Article

AN - SCOPUS:1842527437

SN - 0039-6028

VL - 555

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JO - Surface Science

JF - Surface Science

IS - 1-3

ER -

Mechanisms of monovacancy annihilation and type-A defect creation on Si(0 0 1)-2 × 1

Abstract

Bibliographical note

Keywords

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