We carried out a comprehensive study on the B 1s core-level X-ray photoelectron spectroscopy (XPS) binding energies and formation energies for boron defects in crystalline silicon by first-principles calculation with careful evaluation of the local potential boundary condition for the model system using the supercell corresponding to 1000 Si atoms. It is reconfirmed that the cubo-octahedral B12 cluster in silicon crystal is unstable and exists at the saddle point decaying to the icosahedral and S4 B12 clusters. The electrically active clusters without any postannealing of ion-implanted Si are identified as icosahedral B12 clusters. The experimentally proposed threefold coordinated B is also identified as a 001B-Si defect. For an as-doped sample prepared by plasma doping, the calculated XPS spectra for complexes consisting of vacancies and substitutional B atoms are consistent with the experimental spectra. It is proposed that, assuming that the XPS peak at 187.1 eV is due to substitutional B (Bs), the experimental XPS peaks at 187.9 and 186.7 eV correspond to interstitial B at the H-site and 001B-Si defects, respectively. In the annealed samples, the complex of Bs and interstitial Si near the T-site is proposed as a candidate for the experimental XPS peak at 188.3 eV.

1.
W. K.
Hofker
,
Philips Res. Rep., Suppl.
8
,
1
(
1975
).
2.
H.
Ryssel
,
K.
Müller
,
K.
Haberger
,
R.
Henkelmann
, and
F.
Jahnel
,
Appl. Phys.
22
,
35
(
1980
).
3.
S.
Solmi
,
E.
Landi
, and
F.
Baruffaldi
,
J. Appl. Phys.
68
,
3250
(
1990
).
4.
I.
Mizushima
,
M.
Watanabe
,
A.
Murakoshi
,
M.
Hotta
, and
M.
Kashiwagi
,
Appl. Phys. Lett.
63
,
373
(
1993
).
5.
I.
Mizushima
,
A.
Murakoshi
,
M.
Watanabe
,
M.
Yoshiki
,
M.
Hotta
,
M.
Kashiwagi
, and
M.
Yoshiki
,
Jpn. J. Appl. Phys., Part 1
33
,
404
(
1994
).
6.
J.
Yamauchi
,
N.
Aoki
, and
I.
Mizushima
,
Phys. Rev. B
55
,
R10245
(
1997
).
7.
J.
Yamauchi
,
N.
Aoki
, and
I.
Mizushima
,
Phys. Status Solidi B
210
,
273
(
1998
).
8.
K.
Ohmori
,
N.
Esashi
,
M.
Takao
,
D.
Sato
, and
Y.
Hayafuji
,
Appl. Phys. Lett.
87
,
112101
(
2005
).
9.
K.
Ohmori
,
N.
Esashi
,
E.
Atoro
,
D.
Sato
,
H.
Kawanishi
,
Y.
Higashiguchi
, and
Y.
Hayafuji
,
Jpn. J. Appl. Phys., Part 1
46
,
14
(
2007
).
10.
N. N.
Greenwood
,
Comprehensive Inorganic Chemistry
(
Pergamon Press Ltd.
,
Oxford
,
1973
), Vol.
1
, Chap. 11.
11.
K.
Tsutsui
,
T.
Matsuda
,
M.
Watanabe
,
C.-G.
Jin
,
Y.
Sakaki
,
B.
Mizuno
,
E.
Ikenaga
,
K.
Kakushima
,
P.
Ahmet
,
T.
Maruizumi
,
H.
Nohira
,
T.
Hattori
, and
H.
Iwai
,
J. Appl. Phys.
104
,
093709
(
2008
).
12.
A.
Uedono
,
K.
Tsutsui
,
S.
Ishibashi
,
H.
Watanabe
,
S.
Kubota
,
Y.
Nakagawa
,
B.
Mizuno
,
T.
Hattori
, and
H.
Iwai
,
Jpn. J. Appl. Phys., Part 1
49
,
051301
(
2010
).
13.
J.
Yamauchi
,
Y.
Yoshimoto
, and
Y.
Suwa
,
Appl. Phys. Lett.
99
,
191901
(
2011
).
14.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
);
J. P.
Perdew
,
K.
Burke
, and
Y.
Wang
,
Phys. Rev. B
54
,
16533
(
1996
).
15.
N.
Troullier
and
J. L.
Martins
,
Solid State Commun.
74
,
613
(
1990
).
16.
D.
Vanderbilt
,
Phys. Rev. B
41
,
7892
(
1990
).
17.
See http://ma.cms-initiative.jp/en/application-list/xtapp?set_language=en for the information about the code xTAPP.
18.
J.
Yamauchi
,
M.
Tsukada
,
S.
Watanabe
, and
O.
Sugino
,
Phys. Rev. B
54
,
5586
(
1996
).
19.
E.
Pehlke
and
M.
Scheffler
,
Phys. Rev. Lett.
71
,
2338
(
1993
).
20.
S.
Kimura
,
J.
Yamauchi
,
M.
Tsukada
, and
S.
Watanabe
,
Phys. Rev. B
51
,
11049
(
1995
).
21.
A. A.
Bakke
,
H.-W.
Chen
, and
W. L.
Jolly
,
J. Electron Spectrosc. Relat. Phenom.
20
,
333
(
1980
).
22.
G.
Makov
and
M. C.
Payne
,
Phys. Rev. B
51
,
4014
(
1995
).
23.
C. G.
Van de Walle
and
J.
Neugebauer
,
Appl. Phys. Rev.
95
,
3851
(
2004
).
24.
J.
Yamauchi
and
N.
Aoki
,
Phys. Rev. B
71
,
205205
(
2005
).
25.
D. B.
Laks
,
C. G.
Van de Walle
,
G. F.
Neumark
,
P. E.
Blöchl
, and
S. T.
Pantelides
,
Phys. Rev. B
45
,
10965
(
1992
).
26.
R. C.
Newman
and
R. S.
Smith
,
Phys. Lett.
24A
,
671
(
1967
);
R. C.
Newman
and
R. S.
Smith
in
Localized Excitations in Solids
, edited by
R. F.
Wallis
(
New York
,
Plenum Press
,
1968
), p.
177
.
27.
E.
Tarnow
,
J. Phys.: Condens. Matter
4
,
5405
(
1992
).
28.
J.
Zhu
,
T. D.
dela Rubia
,
L. H.
Yang
, and
C.
Mailhiot
,
Phys. Rev. B
54
,
4741
(
1996
).
29.
A.
Vailionis
,
G.
Glass
,
P.
Desjardins
,
D. G.
Cahill
, and
J. E.
Greene
,
Phys. Rev. Lett.
82
,
4464
(
1999
).
30.
M.
Okamoto
,
K.
Hashimoto
, and
K.
Takayanagi
,
Appl. Phys. Lett.
70
,
978
(
1997
).
31.
Y.
Higashiguchi
,
H.
Ochiai
,
K.
Igei
,
K.
Ohmori
, and
Y.
Hayafuji
,
Jpn. J. Appl. Phys., Part 1
46
,
467
(
2007
).
You do not currently have access to this content.