Among the common vacancy-related point defects in silicon, the E center is one of the most prominent due to its degrading effect in silicon-based technology. Even though it has been the subject of extensive experimental and theoretical studies, a comprehensive theoretical model capable of reproducing the experimental evidence for all three dopants (P, As, and Sb) is still missing. Guided by a Jahn-Teller model, we are able to reproduce the absorption bands and the transition probability between equivalent geometries of the defect at low temperatures by including many-body-perturbation corrections based on the GW approximation on top of the density functional theory. At higher temperatures, vacancies become mobile centers, enabling the reorientation of the whole defect and contributing to the dopant diffusion. The underlying mechanisms of the vacancy-mediated dopant diffusion are revisited, characterizing the activation energies of such technologically relevant processes and obtaining quantitative results in good agreement with experiment.
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24 February 2020
Research Article|
February 24 2020
A comprehensive theoretical picture of E centers in silicon: From optical properties to vacancy-mediated dopant diffusion
Special Collection:
Defects in Semiconductors 2020
G. Herrero-Saboya
;
G. Herrero-Saboya
a)
1
CEA, DAM, DIF
, F-91297 Arpajon, France
2
LAAS-CNRS, Université de Toulouse, CNRS
, Toulouse, France
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L. Martin-Samos
;
L. Martin-Samos
3
CNR-IOM/Democritos National Simulation Center, Istituto Officina dei Materiali
, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy
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A. Jay
;
A. Jay
2
LAAS-CNRS, Université de Toulouse, CNRS
, Toulouse, France
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A. Hemeryck
;
A. Hemeryck
2
LAAS-CNRS, Université de Toulouse, CNRS
, Toulouse, France
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N. Richard
N. Richard
1
CEA, DAM, DIF
, F-91297 Arpajon, France
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G. Herrero-Saboya
1,2,a)
L. Martin-Samos
3
A. Hemeryck
2
N. Richard
1
1
CEA, DAM, DIF
, F-91297 Arpajon, France
2
LAAS-CNRS, Université de Toulouse, CNRS
, Toulouse, France
3
CNR-IOM/Democritos National Simulation Center, Istituto Officina dei Materiali
, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy
a)
Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the Special Topic on Defects in Semiconductors 2020.
J. Appl. Phys. 127, 085703 (2020)
Article history
Received:
November 30 2019
Accepted:
February 07 2020
Citation
G. Herrero-Saboya, L. Martin-Samos, A. Jay, A. Hemeryck, N. Richard; A comprehensive theoretical picture of E centers in silicon: From optical properties to vacancy-mediated dopant diffusion. J. Appl. Phys. 24 February 2020; 127 (8): 085703. https://doi.org/10.1063/1.5140724
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