TY - JOUR
T1 - Identification of boron clusters in silicon crystal by B1s core-level X-ray photoelectron spectroscopy
T2 - A first-principles study
AU - Yamauchi, Jun
AU - Yoshimoto, Yoshihide
AU - Suwa, Yuji
N1 - Funding Information:
We would like to thank Dr. I. Mizushima and Dr. M. Yoshiki for fruitful discussion of the experimental data. This work was supported by a Grant-in-Aid for Scientific Research (No. 22104006) from MEXT. Part of the computations were performed at the Research Center for Computational Science, Okazaki, Japan.
PY - 2011/11/7
Y1 - 2011/11/7
N2 - We carried out a comprehensive study on the B1s core-level X-ray photoelectron spectroscopy (XPS) binding energies for B clusters in crystalline Si using a first-principles calculation with careful evaluation of the local potential boundary condition for the model system, where convergence within 0.1 eV was confirmed for the supercell size. For ion-implanted samples, we identified experimental peaks due to B clusters and threefold B as icosahedral B12 and 〈001〉B-Si defects, respectively. For as-doped samples prepared by plasma doping, it was found that the calculated XPS binding energies for complexes of vacancies and B atoms were consistent with the experimental spectra.
AB - We carried out a comprehensive study on the B1s core-level X-ray photoelectron spectroscopy (XPS) binding energies for B clusters in crystalline Si using a first-principles calculation with careful evaluation of the local potential boundary condition for the model system, where convergence within 0.1 eV was confirmed for the supercell size. For ion-implanted samples, we identified experimental peaks due to B clusters and threefold B as icosahedral B12 and 〈001〉B-Si defects, respectively. For as-doped samples prepared by plasma doping, it was found that the calculated XPS binding energies for complexes of vacancies and B atoms were consistent with the experimental spectra.
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U2 - 10.1063/1.3658030
DO - 10.1063/1.3658030
M3 - Article
AN - SCOPUS:81155148711
SN - 0003-6951
VL - 99
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 19
M1 - 191901
ER -