Using first principles calculations, the vibronic properties of hydrogen in a silicon vacancy (VSi+H) are investigated in 3C–SiC. The calculations show that the neutral VSi+H complex, which can bind an exciton, is stable only in lightly p-type SiC. This result is consistent with the experimental findings. The calculations are able to account well for the observed anharmonicity of the C–H stretch vibrations, up to the third harmonic, and for the isotope effects.

Topics
First-principle calculations, Excitons, Isotope effect, Chemical elements, Crystallographic defects
1.
W. J.
Choyke
and
L.
Patrick
,
Phys. Rev. Lett.
29
,
355
(
1972
).
Google Scholar
 
2.
W. J.
Choyke
and
L.
Patrick
,
Phys. Rev. B
9
,
3214
(
1974
).
Google Scholar
 
3.
W. J. Choyke, R. P. Devaty, S. Bai, A. Gali, P. Deßk, and G. Pensl, Mater. Sci. Forum (to be published).
4.
B.
Aradi
,
A.
Gali
,
P.
Deák
,
J. E.
Lowther
,
N. T.
Son
,
E.
Janzén
, and
W. J.
Choyke
,
Phys. Rev. B
63
,
245202
(
2001
).
Google Scholar
 
5.
R.
Jones
,
J.
Goss
,
C.
Ewels
, and
S.
Öberg
,
Phys. Rev. B
50
,
8378
(
1994
).
Google Scholar
 
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© 2002 American Institute of Physics.
2002
American Institute of Physics
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