We present numerical results from atomistic simulations of Cu in SiO2 and Al2O3, with an emphasis on the thermodynamic, kinetic, and electronic properties. The calculated properties of Cu impurity at various concentrations (9.91 × 1020 cm−3 and 3.41 × 1022 cm−3) in bulk oxides are presented. The metal-insulator interfaces result in up to a ∼4 eV reduction in the formation energies relative to the crystalline bulk. Additionally, the importance of Cu-Cu interaction in lowering the chemical potential is introduced. These concepts are then discussed in the context of formation and stability of localized conductive paths in resistance-switching Random Access Memories (RRAM-M). The electronic density of states and non-equilibrium transmission through these localized paths are studied, confirming conduction by showing three orders of magnitude increase in the electron transmission. The dynamic behavior of the conductive paths is investigated with atomistic drift-diffusion calculations. Finally, the paper concludes with a molecular dynamics simulation of a RRAM-M cell that attempts to combine the aforementioned phenomena in one self-consistent model.

1.
K.
Aratani
,
K.
Ohba
,
T.
Mizuguchi
,
S.
Yasuda
,
T.
Shiimoto
,
T.
Tsushima
,
T.
Sone
,
K.
Endo
,
A.
Kouchiyama
,
S.
Sasaki
,
A.
Maesaka
,
N.
Yamada
, and
H.
Narisawa
, in
IEEE International Electronic Devices Meeting
(
2007
), Vol.
7
, p.
783
.
2.
M. N.
Kozicki
,
M.
Balakrishnan
,
C.
Gopalan
,
C.
Ratnakumar
, and
M.
Mitkova
, in
IEEE Non-Volatile Memory Technology Symposium
(
2005
), Vol.
5
, p.
83
.
3.
B. M.
Kope
,
M.
Tendulkar
,
S.-G.
Park
,
H. D.
Lee
, and
Y.
Nishi
,
Nanotechnology
22
,
254029
(
2011
).
4.
C.
Schindler
,
G.
Staikov
, and
R.
Waser
,
Appl. Phys. Lett.
94
,
072109
(
2009
).
5.
J. R.
Jameson
,
N.
Gilbert
,
F.
Koushan
,
J.
Saenz
,
J.
Wang
,
S.
Hollmer
, and
M. N.
Kozicki
,
Appl. Phys. Lett.
99
,
063506
(
2011
).
6.
I.
Valov
,
R.
Waser
,
J. R.
Jameson
, and
M. N.
Kozicki
,
Nanotechnology
22
,
254003
(
2011
).
7.
L.
Goux
,
K.
Sankaran
,
G.
Kar
,
N.
Jossart
,
K.
Opsomer
,
R.
Degraeve
,
G.
Pourtois
,
G.-M.
Rignanese
,
C.
Detavernier
,
S.
Clima
,
Y.-Y.
Chen
,
A.
Fantini
,
B.
Govoreanu
,
D. J.
Wouters
,
M.
Jurczak
,
L.
Altimime
, and
J. A.
Kittl
, in
VLSI Technology Symposium
(
2012
), p.
69
.
8.
R.
Meyer
,
L.
Schloss
,
J.
Brewer
,
R.
Lambertson
,
W.
Kinney
,
J.
Sanchez
, and
D.
Rinerson
, in
IEEE Proceedings, “Non-Volatile Memory Technology Symposium”
(
2008
), Vol.
8
, p.
1
.
9.
D. B.
Strukov
and
R. S.
Williams
,
Appl. Phys. A
94
,
515
(
2009
).
10.
N. F.
Mott
and
R. W.
Gurney
,
Electronic Processes in Ionic Crystals
(
Dover Publications Inc.
,
New York
,
1964
), p.
43
.
11.
G.
Kresse
and
J.
Hafner
,
Phys. Rev. B
47
,
558
(
1993
);
G.
Kresse
and
J.
Hafner
,
Phys. Rev. B
49
,
14251
(
1994
);
G.
Kresse
and
J.
Furthmuller
,
Comput. Mater. Sci.
6
,
15
(
1996
);
G.
Kresse
and
J.
Furthmuller
,
Phys. Rev. B
54
,
11169
(
1996
);
MedeA, Materials Design, Inc., Angel Fire, NM, USA, 2015.
12.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
);
[PubMed]
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
78
,
1396
(
1997
).
13.
P. E.
Blochl
,
Phys. Rev. B
50
,
17953
(
1994
);
G.
Kresse
and
D.
Joubert
,
Phys. Rev. B
59
,
1758
(
1999
).
14.
J.
Heyd
,
G. E.
Scuseria
, and
M.
Ernzerhof
,
J. Chem. Phys.
118
,
8207
(
2003
);
J.
Heyd
,
G. E.
Scuseria
, and
M.
Ernzerhof
,
J. Chem. Phys.
124
,
219906(E)
(
2006
).
15.
R. D.
King-Smith
and
D.
Vanderbilt
,
Phys. Rev. B
47
,
1651
(
1993
).
16.
R. W.
Nunes
and
X.
Gonze
,
Phys. Rev. B
63
,
155107
(
2001
).
17.
I.
Souza
,
J.
Iniguez
, and
D.
Vanderbilt
,
Phys. Rev. Lett.
89
,
117602
(
2002
).
18.
H.
Eyring
,
J. Chem. Phys.
3
,
107
(
1935
).
19.
G.
Henkelman
,
B. P.
Uberuaga
, and
H.
Jonsson
,
J. Chem. Phys.
113
,
9901
(
2000
).
20.
See www.quantumwise.com for Atomistix ToolKit version 12.8, QuantumWise A/S;
M.
Brandbyge
,
J.-L.
Mozos
,
P.
Ordejón
,
J.
Taylor
, and
K.
Stokbro
,
Phys. Rev. B
65
,
165401
(
2002
);
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.
S. J.
Plimpton
,
J. Comput. Phys.
117
,
1
(
1995
);
S. J.
Plimpton
and
A. P.
Thomson
,
MRS Bull.
37
,
513
(
2012
).
22.
T.-R.
Shan
,
B. D.
Devine
,
S. R.
Phillpot
, and
S. B.
Sinnott
,
Phys. Rev. B
83
,
115327
(
2011
).
23.
T. V.
Perevalov
,
A. V.
Shaposhniko
,
V. A.
Gritsenko
,
H.
Wong
,
J. H.
Han
, and
C. W.
Kim
,
JETP Lett.
85
,
165
(
2007
).
24.
K.
Xu
,
H.
Sio
,
O. A.
Kirillov
,
L.
Dong
,
M.
Xu
,
P. D.
Ye
,
D.
Gundlach
, and
N. V.
Nguyen
,
J. Appl. Phys.
113
,
024504
(
2013
).
25.
N. F.
Mott
,
Philos. Mag.
19
,
835
(
1969
);
N. F.
Mott
,
Adv. Phys.
16
,
49
(
1967
);
P. W.
Anderson
,
Phys. Rev.
109
,
1492
(
1958
);
N. F.
Mott
,
Philos. Mag.
26
,
1015
(
1972
);
N. F.
Mott
,
E.
Davis
, and
R. A.
Street
,
Philos. Mag.
32
,
961
(
1975
);
N. F.
Mott
and
E.
Davis
,
Electronic Processes in Non-Crystalline Materials
1st ed. and 2nd ed. (
Oxford University Press
,
1971 and 1978
).
26.
L. A. J.
Garvie
,
P.
Rez
,
J. R.
Alvarez
,
P. R.
Buseck
,
A. J.
Craven
, and
R.
Brydson
,
Am. Mineral.
85
,
732
(
2000
).
27.
S.
Park
,
B.
Lee
,
S. H.
Jeon
, and
S.
Han
,
Curr. Appl. Phys.
11
,
S337
(
2011
).
28.
C.-Y.
Liu
,
Y.-H.
Huang
,
J.-Y.
Ho
, and
C.-C.
Huang
,
J. Phys. D: Appl. Phys.
44
,
205103
(
2011
).
29.
A.
Belmonte
,
W.
Kim
,
B.
Chan
,
N.
Heylen
,
A.
Fantini
,
M.
Houssa
,
M.
Jurczak
, and
L.
Goux
, “
90 nm WAl2O3TiWCu 1T1R CBRAM cell showing low-power, fast and disturb-free operation
,”
5th IEEE International Memory Workshop (IMW)
,
2013
, pp.
26
29
.
You do not currently have access to this content.