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.
Skip Nav Destination
Article navigation
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
Search for other works by this author on:
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
Search for other works by this author on:
A. Jay
;
A. Jay
2
LAAS-CNRS, Université de Toulouse, CNRS
, Toulouse, France
Search for other works by this author on:
A. Hemeryck
;
A. Hemeryck
2
LAAS-CNRS, Université de Toulouse, CNRS
, Toulouse, France
Search for other works by this author on:
N. Richard
N. Richard
1
CEA, DAM, DIF
, F-91297 Arpajon, France
Search for other works by this author on:
a)
Author to whom correspondence should be addressed: gherrero@laas.fr
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
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00