We have investigated the formation energies and electronic structure of native defects in ZnO by a first-principles plane-wave pseudopotential method. When p-type conditions are assumed, the formation energies of donor-type defects can be quite low. The effect of self-compensation by the donor-type defects should be significant in p-type doping. Under n-type conditions, the oxygen vacancy exhibits the lowest formation energy among the donor-type defects. The electronic structure, however, implies that only the zinc interstitial or the zinc antisite can explain the n-type conductivity of undoped ZnO.

1.
D. R.
Clarke
,
J. Am. Ceram. Soc.
82
,
485
(
1999
).
2.
M.
Matsuoka
,
Jpn. J. Appl. Phys.
10
,
736
(
1971
).
3.
K.
Mukae
,
K.
Tsuda
, and
I.
Nagasawa
,
Jpn. J. Appl. Phys.
16
,
1361
(
1977
).
4.
T.
Minami
,
H.
Sato
,
H.
Nanto
, and
S.
Takata
,
Jpn. J. Appl. Phys., Part 2
24
,
L781
(
1985
).
5.
J.
Hu
and
R. G.
Gordon
,
J. Appl. Phys.
71
,
880
(
1992
).
6.
T.
Yamamoto
and
H.
Katayama-Yoshida
,
Jpn. J. Appl. Phys., Part 2
38
,
L166
(
1999
).
7.
M.
Joseph
,
H.
Tabata
, and
T.
Kawai
,
Jpn. J. Appl. Phys., Part 2
38
,
L2505
(
1999
).
8.
A.
Hausmann
and
B.
Schallenberger
,
Z. Phys. B
31
,
269
(
1978
).
9.
A.
Pöppl
and
G.
Völkel
,
Phys. Status Solidi A
121
,
195
(
1990
).
10.
V. A.
Nikitenko
,
Zh. Prikl. Spektrosk.
57
,
367
(
1992
).
11.
K.
Vanheusden
,
C. H.
Seager
,
W. L.
Warren
,
D. R.
Tallant
, and
J. A.
Voigt
,
Appl. Phys. Lett.
68
,
403
(
1996
).
12.
J.
Zhong
,
A. H.
Kitai
,
P.
Mascher
, and
W.
Puff
,
J. Electrochem. Soc.
140
,
3644
(
1993
).
13.
N.
Ohashi
,
T.
Nakata
,
T.
Sekiguchi
,
H.
Hosono
,
M.
Mizuguchi
,
T.
Tsurumi
,
J.
Tanaka
, and
H.
Haneda
,
Jpn. J. Appl. Phys., Part 2
38
,
L113
(
1999
).
14.
J. C.
Simpson
and
J. F.
Cordaro
,
J. Appl. Phys.
63
,
1781
(
1988
);
J. C.
Simpson
and
J. F.
Cordaro
,
J. Appl. Phys.
67
,
6760
(
1990
).
15.
R. A.
Winston
and
J. F.
Cordaro
,
J. Appl. Phys.
68
,
6495
(
1990
).
16.
R.
Krause-Rehberg
,
H. S.
Leipner
,
T.
Abgarjan
, and
A.
Polity
,
Appl. Phys. A: Mater. Sci. Process.
66
,
599
(
1998
).
17.
R. M.
de la Cruz
,
R.
Pareja
,
R.
González
,
L. A.
Boatner
, and
Y.
Chen
,
Phys. Rev. B
45
,
6581
(
1992
).
18.
T. K.
Gupta
,
W. D.
Straub
,
M. S.
Ramanachalam
,
J. P.
Schaffer
, and
A.
Rohatgi
,
J. Appl. Phys.
66
,
6132
(
1989
).
19.
H.
Wolf
,
S.
Deubler
,
D.
Forkel
,
H.
Foettinger
,
M.
Iwatschenko-borho
,
F.
Meyer
,
M.
Renn
,
W.
Witthuhn
, and
R.
Helbig
,
Mater. Sci. Forum
10–12
,
863
(
1986
).
20.
S.
Deubler
,
J.
Meier
,
R.
Schütz
, and
W.
Witthuhn
,
Nucl. Instrum. Methods Phys. Res. B
63
,
223
(
1992
).
21.
G.
Neumann
,
Phys. Status Solidi B
105
,
605
(
1981
).
22.
K. I.
Hagemark
,
J. Solid State Chem.
16
,
293
(
1976
).
23.
G. D.
Mahan
,
J. Appl. Phys.
54
,
3825
(
1983
).
24.
A. R.
Hutson
,
Phys. Rev.
108
,
222
(
1957
).
25.
K. I.
Hagemark
and
L. C.
Chacka
,
J. Solid State Chem.
15
,
261
(
1975
).
26.
E.
Ziegler
,
A.
Heinrich
,
H.
Oppermann
, and
G.
Stöver
,
Phys. Status Solidi A
66
,
635
(
1981
).
27.
K. I.
Hagemark
and
P. E.
Toren
,
J. Electrochem. Soc.
122
,
992
(
1975
).
28.
V.
Milman
,
B.
Winkler
,
J. A.
White
,
C. J.
Pickard
,
M. C.
Payne
,
E. V.
Akhmatskaya
, and
R. H.
Nobes
,
Int. J. Quantum Chem.
77
,
895
(
2000
); The present calculations were performed using the CASTEP program code. [Molecular Simulations, Inc., San Diego, CA.]
29.
J. P.
Perdew
,
J. A.
Chevary
,
S. H.
Vosko
,
K. A.
Jackson
,
M. R.
Pederson
,
D. J.
Singh
, and
C.
Fiolhais
,
Phys. Rev. B
46
,
6671
(
1992
).
30.
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11
169
(
1996
).
31.
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes, 2nd ed. (Cambridge University Press, Cambridge, 1992), p. 418.
32.
D.
Vanderbilt
,
Phys. Rev. B
41
,
7892
(
1990
).
33.
K.
Laasonen
,
R.
Car
,
C.
Lee
, and
D.
Vanderbilt
,
Phys. Rev. B
43
,
6796
(
1991
).
34.
S. C.
Abrahams
and
J. L.
Bernstein
,
Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.
25
,
1233
(
1969
).
35.
S. B.
Zhang
and
J. E.
Northrup
,
Phys. Rev. Lett.
67
,
2339
(
1991
).
36.
D. B.
Laks
,
C. G.
Van de Walle
,
G. F.
Neumark
,
P. E.
Blöchl
, and
S. T.
Pantelides
,
Phys. Rev. B
45
,
10
965
(
1992
).
37.
S. B.
Zhang
,
S-H.
Wei
,
A.
Zunger
, and
H.
Katayama-Yoshida
,
Phys. Rev. B
57
,
9642
(
1998
).
38.
J. D. Cox, D. D. Wagman, and V. A. Medvedev, CODATA Key Values for Thermodynamics (Hemisphere, New York, 1989).
39.
V.
Srikant
and
D. R.
Clarke
,
J. Appl. Phys.
83
,
5447
(
1998
).
40.
J.
Neugebauer
and
C. G.
Van de Walle
,
Phys. Rev. B
50
,
8067
(
1994
).
41.
W.
Orellana
and
H.
Chacham
,
Appl. Phys. Lett.
74
,
2984
(
1999
).
This content is only available via PDF.
You do not currently have access to this content.