Using first principles band structure theory we have calculated (i) the alloy bowing coefficients, (ii) the alloy mixing enthalpies, and (iii) the interfacial valence band offsets for three Cd-based (CdS, CdSe, CdTe) compounds. We have also calculated defect formation energies and defect transition energy levels of Cd vacancy and substitutional defect in CdS and CdTe, as well as the isovalent defect in CdS. The calculated results are compared with available experimental data.
REFERENCES
1.
2.
A. D. Compaan, J. R. Sites, R. W. Birkmire, C. S. Ferekides, and A. L. Fahrenbruch, in Proceedings of Workshop of Basic Research Opportunities in Photovoltaics, 1999 (unpublished).
3.
4.
D. G. Jensen, B. E. McCandless, and R. W. Birkmire, in Proceedings of the 25th PVSC Conference (IEEE, New York, 1996), p. 773.
5.
D. H. Levi, B. D. Fluegel, R. K. Ahrenkiel, A. D. Compaan, and L. M. Woods, in Proceedings of the 25th PVSC Conference (IEEE, New York, 1996), p. 913.
6.
A. Rohatgi, S. A. Ringel, R. Sudharsanan, and H. C. Chou, in Proceedings of the 22nd PVSC Conference (IEEE, New York, 1991), p. 962.
7.
8.
9.
S. B.
Zhang
, S.-H.
Wei
, and A.
Zunger
, J. Appl. Phys.
83
, 3192
(1998
).10.
S. B. Zhang, S.-H. Wei, and A. Zunger, Phys. Rev. Lett. (in press).
11.
M.
Caldas
, A.
Fazzio
, and A.
Zunger
, Appl. Phys. Lett.
45
, 671
(1984
).12.
13.
S.-H.
Wei
and H.
Krakauer
, Phys. Rev. Lett.
55
, 1200
(1985
), and references therein.14.
15.
16.
17.
Semiconductors: Basic Data, 2nd ed., edited by O. Madelung (Springer, Berlin, 1982).
18.
19.
A.
Franceschetti
, S.-H.
Wei
, and A.
Zunger
, Phys. Rev. B
50
, 17797
(1994
).20.
21.
22.
R. G.
Dandrea
, C. B.
Duke
, and A.
Zunger
, J. Vac. Sci. Technol. B
10
, 1744
(1992
).23.
24.
A.
Zunger
, S.-H.
Wei
, L. G.
Ferreira
, and J. E.
Bernard
, Phys. Rev. Lett.
65
, 353
(1990
);S.-H.
Wei
, L. G.
Ferreira
, J. E.
Bernard
, and A.
Zunger
, Phys. Rev. B
42
, 9622
(1990
).25.
26.
B.
Velicky
, S.
Kirkpatrick
, and H.
Ehrenreich
, Phys. Rev.
175
, 747
(1968
).27.
28.
29.
30.
We derive the band gap of zinc-blende CdSe from the experimental band gap for wurtzite CdSe and LDA band gap difference between zinc-blende and wurtzite CdSe. See
C.-Y.
Yeh
, S.-H.
Wei
, and A.
Zunger
, Phys. Rev. B
50
, 2715
(1994
).31.
32.
33.
34.
35.
K.
Ohata
, J.
Saraie
, and T.
Tanaka
, Jpn. J. Appl. Phys.
12
, 1641
(1973
).36.
A. D.
Compaan
, Z.
Feng
, G.
Contreras-Puente
, C.
Narayanswamy
, and A.
Fischer
, Mater. Res. Soc. Symp. Proc.
426
, 367
(1996
).37.
K.
Wei
, F.
Pollak
, J. L.
Freeouf
, D.
Shvydka
, and A. D.
Compaan
, J. Appl. Phys.
85
, 7418
(1999
).38.
39.
40.
O.
Goede
, D.
Hennig
, and L.
John
, Phys. Status Solidi B
96
, 671
(1979
).41.
A.
Naumov
, S.
Permagorov
, A.
Reznitsky
, S.
Verbin
, and A.
Klochikhin
, J. Cryst. Growth
101
, 713
(1990
).42.
M. S.
Brodin
, N. I.
Vitrikhovskii
, A. A.
Kipen
, and I. B.
Mizetskaya
, Sov. Phys. Semicond.
6
, 698
(1972
); [Fiz. Tekh. Poluprovodn. 6, 601 (1972)].43.
Landolt-Bornstein: Numerical Data and Functional Relationships in Science and Technology, edited by O. Madelung, M. Schulz, and H. Weiss, (Springer, Berlin, 1982), Vol. 17b.
44.
L.
Bellaiche
, S.-H.
Wei
, and A.
Zunger
, Phys. Rev. B
54
, 17568
(1996
).45.
X. Z. Wu (private communication).
46.
47.
T. A.
Gessert
, X.
Li
, T. J.
Coutts
, A. R.
Mason
, and R. J.
Matson
, J. Vac. Sci. Technol. A
12
, 1501
(1994
).48.
L.
Bellaiche
, S.-H.
Wei
, and A.
Zunger
, Phys. Rev. B
56
, 10233
(1997
).49.
50.
D. G.
Thomas
, J. J.
Hopfield
, and C. J.
Frosch
, Phys. Rev. Lett.
15
, 857
(1966
).51.
D.
Henning
, O.
Goede
, and W.
Heimbrodt
, Phys. Status Solidi B
113
, K163
(1982
).52.
53.
54.
K. P.
Tchakpele
and J. P.
Albert
, Phys. Status Solidi B
149
, 641
(1988
).55.
R. G. Dhere, Ph.D. thesis, University of Colorado, 1997 (unpublished).
56.
R.
Krause-Rehberg
, H. S.
Leipner
, T.
Abgarjan
, and A.
Polity
, Appl. Phys. A
66
, 599
(1998
).57.
C.
Narayanswamy
, T. A.
Gessert
, and S. E.
Asher
, AIP Conf. Proc.
462
, 248
(1998
).58.
P.
Emanuelsson
, P.
Omling
, B. K.
Meyer
, M.
Wienecke
, and M.
Schenk
, Phys. Rev. B
47
, 15578
(1993
).59.
U.
Reislohner
, J.
Grillenberger
, and W.
Witthuhn
, J. Cryst. Growth
184/185
, 1160
(1998
).
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