Based on first-principles calculations, we explored a good candidate for achieving low-resistance and high carrier concentration of n-type ZnS by a dual-donor codoping method, where the ionization energy was effectively reduced. We found that the SnZn-FS pair has a shallow donor level of 17.2 meV, a small formation energy of 1.27 eV and a high binding energy of 1.28 eV. The density of states analysis showed that the SnZn-FS pair induces the downward shift of the conduction band minimum by about 0.15 eV, while the basis electronic structure does not change. Thus, the SnZn-FS pair is likely to be a best n-type dopant for ZnS.
REFERENCES
1.
M. F.
Bulanuy
, A. V.
Kovalenko
, B. A.
Polezaev
, and T. A.
Prokofyev
, Semiconductors
43
, 716
(2009
).2.
P. T.
Snee
, R. C.
Somers
, G.
Nair
, J. P.
Zimmer
, M. G.
Bawendi
, and D. G.
Nocera
, J. Am. Chem. Soc.
128
, 13320
(2006
).3.
V. V.
Losev
, Semiconductors
43
, 1700
(2009
).4.
D. J.
Chadi
, Phys. Rev. B
59
, 15181
(1999
).5.
S.
Kohiki
, T.
Suzuka
, M.
Oku
, T.
Yamamoto
, S.
Kishimoto
, and S.
Iida
, J. Appl. Phys.
91
, 760
(2002
).6.
T.
Yamamoto
, S.
Kishimoto
, and S.
Iida
, Physica B
308–310
, 916
(2001
).7.
S.
Kishimoto
, T.
Hasegawa
, H.
Kinto
, O.
Matsumoto
, and S.
Iida
, J. Cryst. Growth
214
, 556
(2000
).8.
T.
Yamamoto
, Phys. Stat. Sol. (A)
193
, 423
(2002
).9.
T.
Yamamoto
, S.
Kishimoto
, and S.
Iida
, Phys. Stat. Sol. (B)
229
, 371
(2002
).10.
Y.
Gai
, J.
Li
, B.
Yao
, and J.-B.
Xia
, J. Appl. Phys.
105
, 113704
(2009
).11.
S.
Kishimoto
, A.
Kato
, A.
Naito
, Y.
Sakamoto
, and S.
Iida
, Phys. Stat. Sol. (B)
229
, 391
(2002
).12.
L.
Svob
, C.
Thiandoume
, A.
Lusson
, M.
Bouanani
, Y.
Marfaing
, and O.
Gorochov
, Appl. Phys. Lett.
76
, 1695
(2000
).13.
K.
Ichino
, Y.
Matsuki
, S. T.
Lee
, T.
Nishikawa
, M.
Kitagawa
, and H.
Kobayashi
, Phys. Stat. Sol. (C)
1
, 710
(2004
).14.
S.
Nakamura
, J.
Yamaguchi
, S.
Takagimoto
, Y.
Yamada
, and T.
Taguchi
, J. Cryst. Growth
237
, 1570
(2002
).15.
A.
Janotti
, S.-H.
Wei
, and S. B.
Zhang
, Appl. Phys. Lett.
83
, 3522
(2003
).16.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).17.
G.
Kresse
and J.
Furthmuller
, Comput. Mater. Sci.
6
, 15
(1996
).18.
H. J.
Monkhorst
and J. D.
Pack
, Phys. Rev. B
16
, 1748
(1977
).19.
S.-H.
Wei
, Comput. Mater. Sci.
30
, 337
(2004
).20.
Y.
Yan
and S.-H.
Wei
, Phys. Stat. Sol. (B)
245
, 641
(2008
).21.
W. A.
Harrison
, Electronic Structure and the Properties of Solids
(Free-man
, San Francisco
, 1980
).22.
A.
EI Hichou
, M.
Addou
, J. L.
Bubendorff
, J.
Ebothe
, B.
EI Idrissi
, and M.
Troyon
, Semicond. Sci. Technol.
19
, 230
(2004
).23.
S. B.
Zhang
, S.-H.
Wei
, and A.
Zunger
, Phys. Rev. B
63
, 075205
(2001
).24.
T.
Yasuda
, B. P.
Zhang
, and Y.
Segawa
, J. Cryst. Growth
175/176
, 583
(1997
).25.
T.
Kucukomeroglu
, E.
Bacaksiz
, C.
Terzioglu
, and A.
Varilci
, Thin Solid Film
516
, 2913
(2008
).© 2011 American Institute of Physics.
2011
American Institute of Physics
You do not currently have access to this content.
