Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (Ci) and substitutional (Cs) atoms forming the CiCs defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of CiCs defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established.
REFERENCES
1.
L. I.
Murin
, E. A.
Tolkachava
, V. P.
Markevich
, A. R.
Peaker
, B.
Hamilton
, E.
Monakhov
, B. G.
Svensson
, J. L.
Lindström
, P.
Santos
, J.
Coutinho
, and A.
Carvalho
, Appl. Phys. Lett.
98
, 182101
(2011
).2.
G.
Davies
, Phys. Rep.
176
, 83
(1989
).3.
R.
Laiho
, M. P.
Vlasenko
, and L. S.
Vlasenko
, Solid State Commun.
124
, 403
(2002
).4.
A.
Chroneos
and C. A.
Londos
, J. Appl. Phys.
107
, 093518
(2010
);A.
Chroneos
, C. A.
Londos
, and E. N.
Sgourou
, J. Appl. Phys.
110
, 093507
(2011
);A.
Chroneos
, C. A.
Londos
, E. N.
Sgourou
, and P.
Pochet
, Appl. Phys. Lett.
99
, 241901
(2011
).5.
M.
Forster
, E.
Fourmond
, F. E.
Rougieux
, A.
Cuevas
, R.
Gotoh
, K.
Fujiwara
, S.
Uda
, and M.
Lemiti
, Appl. Phys. Lett.
100
, 042110
(2012
).6.
P.
Chen
, X.
Yu
, X.
Liu
, X.
Chen
, Y.
Wu
, and D.
Yang
, Appl. Phys. Lett.
102
, 082107
(2013
).7.
R. C.
Newman
, in Oxygen, Carbon, Hydrogen and Nitrogen in Crystalline Silicon,
edited by J. W.
Corbett
, J. C.
Mikkelsen
,Jr. , S. J.
Pearton
, and S. J.
Pennycook
(Mater. Res. Soc. Symp. Proc.
, 1986
), Vol. 59, p. 403
;W.
Scorupa
and R. A.
Yankov
, Mater. Chem. Phys.
44
, 101
(1996
).8.
R. C.
Newman
and J. B.
Willis
, J. Phys. Chem. Solids
26
, 373
(1965
).9.
R. C.
Newman
and A. R.
Bean
, Radiat. Eff.
8
, 189
(1971
).10.
G. D.
Watkins
and K. L.
Brower
, Phys. Rev. Lett.
36
, 1329
(1976
).11.
S. D.
Brotherton
and P.
Bradley
, J. Appl. Phys.
53
, 5720
(1982
).12.
K.
Murata
, Y.
Yasutake
, K.
Nittoh
, S.
Fukatsu
, and K.
Miki
, AIP Adv.
1
, 032125
(2011
).13.
S. G.
Cloutier
, P. A.
Kossyrev
, and J.
Xu
, Nature Mater.
4
, 877
(2005
).14.
E.
Rotem
, J. M.
Shainline
, and J. M.
Xu
, Appl. Phys. Lett.
91
, 051127
(2007
).15.
D. D.
Berhanuddin
, M. A.
Lourenço
, R. M.
Gwilliam
, and K. P.
Homewood
, Adv. Funct. Mater.
22
, 2709
(2012
).16.
L. W.
Song
, X. D.
Zhan
, B. W.
Benson
, and G. D.
Watkins
, Phys. Rev. B
42
, 5765
(1990
).17.
C.-L.
Liu
, W.
Windl
, L.
Borucki
, S.
Lu
, and X.-Y.
Liu
, Appl. Phys. Lett.
80
, 52
(2002
).18.
F.
Zirkelbach
, B.
Stritzker
, K.
Nordlund
, J. K. N.
Lindner
, W. G.
Schmidt
, and E.
Rauls
, Phys. Rev. B
82
, 094110
(2010
);F.
Zirkelbach
, B.
Stritzker
, K.
Nordlund
, J. K. N.
Lindner
, W. G.
Schmidt
, and E.
Rauls
, Phys. Rev. B
84
, 064126
(2011
);E. N.
Sgourou
, D.
Timerkaeva
, C. A.
Londos
, D.
Aliprantis
, A.
Chroneos
, D.
Caliste
, and P.
Pochet
, J. Appl. Phys.
113
, 239901
(2013
);H.
Wang
, A.
Chroneos
, C. A.
Londos
, E. N.
Sgourou
, and U.
Schwingenschlögl
, Sci. Rep.
4
, 4909
(2014
).
[PubMed]
19.
J.
Heyd
, J. E.
Peralta
, G. E.
Scuseria
, and R. L.
Martin
, J. Chem. Phys.
123
, 174101
(2005
).20.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).21.
P. E.
Blöchl
, Phys. Rev. B
50
, 17953
(1994
).22.
H. J.
Monkhorst
and J. D.
Pack
, Phys. Rev. B
13
, 5188
(1976
).23.
J. P.
Perdew
, A.
Ruzsinszky
, G. I.
Csonka
, O. A.
Vydrov
, G. E.
Scuseria
, L. A.
Constantin
, X.
Zhou
, and K.
Burke
, Phys. Rev. Lett.
100
, 136406
(2008
).24.
J.
Heyd
, G. E.
Scuseria
, and M.
Ernzerhof
, J. Chem. Phys.
118
, 8207
(2003
).25.
L.
Schimka
, J.
Harl
, and G.
Kresse
, J. Chem. Phys.
134
, 024116
(2011
).26.
T. M.
Henderson
, J.
Paier
, and G. E.
Scuseria
, Phys. Status Solidi B
248
, 767
(2011
).27.
C.
Freysoldt
, J.
Neugebauer
, and C. G.
van de Walle
, Phys. Rev. Lett.
102
, 016402
(2009
).28.
C.
Freysoldt
, J.
Neugebauer
, and C. G.
van de Walle
, Phys. Status Solidi B
248
, 1067
(2011
).29.
S.
Lany
and A.
Zunger
, Phys. Rev. B
78
, 235104
(2008
).30.
H.
Wang
, A.
Chroneos
, C. A.
Londos
, E. N.
Sgourou
, and U.
Schwingenschlögl
, Appl. Phys. Lett.
103
, 052101
(2013
).31.
H.
Wang
, A.
Chroneos
, D.
Hall
, E. N.
Sgourou
, and U.
Schwingenschlögl
, J. Mater. Chem. A
1
, 11384
(2013
).32.
P.
Leery
, R.
Jones
, S.
Öberg
, and V. J. B.
Torres
, Phys. Rev. B
55
, 2188
(1997
).33.
R. B.
Capaz
, A.
Dal Pino
, Jr., and J. D.
Joannopoulos
, Phys. Rev. B
58
, 9845
(1998
).34.
M. J.
Burnard
and G. G.
DeLeo
, Phys. Rev. B
47
, 10217
(1993
).© 2014 AIP Publishing LLC.
2014
AIP Publishing LLC
You do not currently have access to this content.
