Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling

V. P. Markevich; A. R. Peaker; S. B. Lastovskii; L. I. Murin; J. Coutinho; V. J B Torres; P. R. Briddon; L. Dobaczewski; E. V. Monakhov; B. G. Svensson

doi:10.1103/PhysRevB.80.235207

Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling

V. P. Markevich, A. R. Peaker, S. B. Lastovskii, L. I. Murin, J. Coutinho, V. J B Torres, P. R. Briddon, L. Dobaczewski, E. V. Monakhov, B. G. Svensson

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Abstract

A center from the family of "fourfold coordinated (FFC) defects", previously predicted theoretically, has been experimentally identified in crystalline silicon. It is shown that the trivacancy (V3) in Si is a bistable center in the neutral charge state, with a FFC configuration lower in energy than the (110) planar one. V3 in the planar configuration gives rise to two acceptor levels at 0.36 and 0.46 eV below the conduction band edge (Ec) in the gap, while in the FFC configuration it has trigonal symmetry and an acceptor level at Ec -0.075 eV. From annealing experiments in oxygen-rich samples, we also conclude that O atoms are efficient traps for mobile V3 centers. Their interaction results in the formation of V3 O complexes with the first and second acceptor levels at Ec -0.46 eV and Ec -0.34 eV. The overall picture, including structural details, relative stability, and electrical levels, is accompanied and supported by ab initio modeling studies. © 2009 The American Physical Society.

Original language	English
Article number	235207
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	80
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.80.235207
Publication status	Published - 30 Dec 2009

Keywords

ab initio calculations - annealing - deep level transient spectroscopy - elemental semiconductors - impurity states - silicon - vacancies (crystal) trivacancy oxygen complex - trivacancy complex - fourfold coordinated defects - crystalline silicon - bistable center - neutral charge state - planar configuration - acceptor levels - trigonal symmetry - annealing - electrical levels - ab initio model - DLTS spectra

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Markevich, V. P., Peaker, A. R., Lastovskii, S. B., Murin, L. I., Coutinho, J., Torres, V. J. B., Briddon, P. R., Dobaczewski, L., Monakhov, E. V., & Svensson, B. G. (2009). Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling. Physical Review B - Condensed Matter and Materials Physics, 80(23), Article 235207. https://doi.org/10.1103/PhysRevB.80.235207

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title = "Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling",

abstract = "A center from the family of {"}fourfold coordinated (FFC) defects{"}, previously predicted theoretically, has been experimentally identified in crystalline silicon. It is shown that the trivacancy (V3) in Si is a bistable center in the neutral charge state, with a FFC configuration lower in energy than the (110) planar one. V3 in the planar configuration gives rise to two acceptor levels at 0.36 and 0.46 eV below the conduction band edge (Ec) in the gap, while in the FFC configuration it has trigonal symmetry and an acceptor level at Ec -0.075 eV. From annealing experiments in oxygen-rich samples, we also conclude that O atoms are efficient traps for mobile V3 centers. Their interaction results in the formation of V3 O complexes with the first and second acceptor levels at Ec -0.46 eV and Ec -0.34 eV. The overall picture, including structural details, relative stability, and electrical levels, is accompanied and supported by ab initio modeling studies. {\textcopyright} 2009 The American Physical Society.",

keywords = "ab initio calculations - annealing - deep level transient spectroscopy - elemental semiconductors - impurity states - silicon - vacancies (crystal) trivacancy oxygen complex - trivacancy complex - fourfold coordinated defects - crystalline silicon - bistable center - neutral charge state - planar configuration - acceptor levels - trigonal symmetry - annealing - electrical levels - ab initio model - DLTS spectra",

author = "Markevich, {V. P.} and Peaker, {A. R.} and Lastovskii, {S. B.} and Murin, {L. I.} and J. Coutinho and Torres, {V. J B} and Briddon, {P. R.} and L. Dobaczewski and Monakhov, {E. V.} and Svensson, {B. G.}",

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doi = "10.1103/PhysRevB.80.235207",

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T1 - Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling

AU - Markevich, V. P.

AU - Peaker, A. R.

AU - Lastovskii, S. B.

AU - Murin, L. I.

AU - Coutinho, J.

AU - Torres, V. J B

AU - Briddon, P. R.

AU - Dobaczewski, L.

AU - Monakhov, E. V.

AU - Svensson, B. G.

PY - 2009/12/30

Y1 - 2009/12/30

N2 - A center from the family of "fourfold coordinated (FFC) defects", previously predicted theoretically, has been experimentally identified in crystalline silicon. It is shown that the trivacancy (V3) in Si is a bistable center in the neutral charge state, with a FFC configuration lower in energy than the (110) planar one. V3 in the planar configuration gives rise to two acceptor levels at 0.36 and 0.46 eV below the conduction band edge (Ec) in the gap, while in the FFC configuration it has trigonal symmetry and an acceptor level at Ec -0.075 eV. From annealing experiments in oxygen-rich samples, we also conclude that O atoms are efficient traps for mobile V3 centers. Their interaction results in the formation of V3 O complexes with the first and second acceptor levels at Ec -0.46 eV and Ec -0.34 eV. The overall picture, including structural details, relative stability, and electrical levels, is accompanied and supported by ab initio modeling studies. © 2009 The American Physical Society.

AB - A center from the family of "fourfold coordinated (FFC) defects", previously predicted theoretically, has been experimentally identified in crystalline silicon. It is shown that the trivacancy (V3) in Si is a bistable center in the neutral charge state, with a FFC configuration lower in energy than the (110) planar one. V3 in the planar configuration gives rise to two acceptor levels at 0.36 and 0.46 eV below the conduction band edge (Ec) in the gap, while in the FFC configuration it has trigonal symmetry and an acceptor level at Ec -0.075 eV. From annealing experiments in oxygen-rich samples, we also conclude that O atoms are efficient traps for mobile V3 centers. Their interaction results in the formation of V3 O complexes with the first and second acceptor levels at Ec -0.46 eV and Ec -0.34 eV. The overall picture, including structural details, relative stability, and electrical levels, is accompanied and supported by ab initio modeling studies. © 2009 The American Physical Society.

KW - ab initio calculations - annealing - deep level transient spectroscopy - elemental semiconductors - impurity states - silicon - vacancies (crystal) trivacancy oxygen complex - trivacancy complex - fourfold coordinated defects - crystalline silicon - bista

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DO - 10.1103/PhysRevB.80.235207

M3 - Article

SN - 1098-0121

VL - 80

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 23

M1 - 235207

ER -

Trivacancy and trivacancy-oxygen complexes in silicon: Experiments and ab initio modeling

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Keywords

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