We have performed first principles calculations to investigate the structure and electronic properties of several different SiHfOx interfaces. The atomic structure has been obtained by growing HfOx layer by layer on top of the Si(100) surface and repeatedly annealing the structure using ab initio molecular dynamics. The interfaces are characterized via their geometric and electronic properties, and also using electron transport calculations implementing a finite element based Green’s function method. We find that in all interfaces, oxygen diffuses towards the interface to form a silicon dioxide layer. This results in the formation of dangling Hf bonds in the oxide, which are saturated either by hafnium diffusion or Hf–Si bonds. The generally poor performance of these interfaces suggests that it is important to stabilize the system with respect to lattice oxygen diffusion.

1.
A. I.
Kingon
,
J. P.
Maria
, and
S. K.
Streiffer
,
Nature (London)
406
,
1032
(
2000
).
2.
High k Gate Dielectrics, edited by
M.
Houssa
(
IOP
,
London
,
2003
).
3.
A. M.
Stoneham
,
J. L.
Gavartin
, and
A. L.
Shluger
,
J. Phys.: Condens. Matter
17
,
S2027
(
2005
).
4.
H. R.
Huff
 et al,
Microelectron. Eng.
69
,
152
(
2003
)
5.
G. D.
Wilk
,
R. M.
Wallace
, and
J. M.
Anthony
,
J. Appl. Phys.
89
,
5243
(
2001
).
6.
C. D.
Young
,
G.
Bersuker
,
G. A.
Brown
,
P.
Lysaght
,
P.
Zeitzoff
,
R. W.
Murto
, and
H. R.
Huff
, in
IEEE International Reliability Physics Symposium
(
IEEE
,
New York
,
2004
), p.
597
.
7.
G.
Bersuker
,
P.
Zeitzoff
,
G.
Brown
, and
H. R.
Huff
,
Mater. Today
2
,
26
(
2004
).
8.
V. V.
Afanas’ev
and
A.
Stesmans
,
J. Appl. Phys.
95
,
2518
(
2004
).
9.
A. S.
Foster
,
F. L.
Gejo
,
A. L.
Shluger
, and
R. M.
Nieminen
,
Phys. Rev. B
65
,
174117
(
2002a
).
10.
R.
Choi
,
S. C.
Song
,
C. D.
Young
,
G.
Bersuker
, and
B. H.
Lee
,
Appl. Phys. Lett.
87
,
122901
(
2005
).
11.
M.
Houssa
,
S. D.
Gendt
,
J. L.
Autran
,
G.
Groeseneken
, and
M. M.
Heyns
,
Appl. Phys. Lett.
85
,
2101
(
2004
).
12.
J. L.
Gavartin
,
A. S.
Foster
,
G. I.
Bersuker
,
A. L.
Shluger
, and
R. M.
Nieminen
,
J. Appl. Phys.
97
,
053704
(
2005
).
13.
V.
Fiorentini
and
G.
Gullery
,
Phys. Rev. Lett.
89
,
266101
(
2002
).
14.
L. R. C.
Fonseca
,
A. A.
Demkov
, and
A.
Knizhnik
,
Phys. Status Solidi B
239
,
48
(
2003
).
15.
P. W.
Peacock
and
J.
Robertson
,
Phys. Rev. Lett.
92
,
057601
(
2004
).
16.
R.
Puthenkovilakam
and
J. P.
Chang
,
J. Appl. Phys.
96
,
2701
(
2004
).
17.
B. J.
O’Sullivan
 et al,
J. Electrochem. Soc.
151
,
G493
(
2004
).
18.
M.
Copel
,
M. C.
Reuter
, and
P.
Jamison
,
Appl. Phys. Lett.
85
,
458
(
2004
).
19.
J.
Junquera
,
O.
Paz
,
D.
Sánchez-Portal
, and
E.
Artacho
,
Phys. Rev. B
64
,
235111
(
2001
).
20.
J. M.
Soler
,
E.
Artacho
,
J. D.
Gale
,
A.
García
,
J.
Junquera
,
P.
Ordejón
, and
D.
Sánchez-Portal
,
J. Phys.: Condens. Matter
14
,
2745
(
2002
).
21.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
22.
A. A.
Demkov
,
L. R. C.
Fonseca
,
E.
Verret
,
J.
Tomfohr
, and
O. F.
Sankey
,
Phys. Rev. B
71
,
195306
(
2005
).
23.
Y.
Xue
,
S.
Patta
, and
M. A.
Ratner
,
Chem. Phys.
281
,
151
(
2002
).
24.
P.
Havu
,
V.
Havu
,
M. J.
Puska
, and
R. M.
Nieminen
,
Phys. Rev. B
69
,
115325
(
2004
).
25.
P.
Havu
,
V.
Havu
,
M. J.
Puska
,
M. H.
Hakala
,
A. S.
Foster
, and
R. M.
Nieminen
,
J. Chem. Phys.
124
,
054707
(
2006
).
26.
27.
C. J.
Först
,
C. R.
Ashman
,
K.
Schwarz
, and
P. E.
Blöchl
,
Nature (London)
427
,
53
(
2004
).
28.
J. L.
Gavartin
,
L.
Fonseca
,
G.
Bersuker
, and
A. L.
Shluger
,
Microelectron. Eng.
80
,
412
(
2005
).
29.
J.
Bormet
,
J.
Neugebauer
, and
M.
Scheffler
,
Phys. Rev. B
49
,
17242
(
1994
).
30.
S. J.
Wang
 et al,
Appl. Phys. Lett.
82
,
2047
(
2003
).
31.
D. Y.
Cho
,
K.-S.
Park
,
B.-H.
Choi
,
S.-J.
Oh
,
Y. J.
Chang
,
D. H.
Kim
,
T. W.
Noh
, and
S. D.
Bu
,
Appl. Phys. Lett.
86
,
041913
(
2004
).
32.
B. H.
Lee
,
L.
Kang
,
R.
Nieh
,
W.-J.
Qi
, and
J. C.
Lee
,
Appl. Phys. Lett.
76
,
1926
(
2000
).
33.
K.
Yamamoto
,
S.
Hayashi
,
M.
Niwa
,
M.
Asai
,
S.
Horii
, and
H.
Miya
,
Appl. Phys. Lett.
83
,
2229
(
2003
).
34.
H.
Takeuchi
,
D.
Ha
, and
T.-J.
King
,
J. Vac. Sci. Technol. A
22
,
1337
(
2004
).
35.
A. S.
Foster
,
A. L.
Shluger
, and
R. M.
Nieminen
,
Phys. Rev. Lett.
89
,
225901
(
2002
).
You do not currently have access to this content.