Identification of boron clusters in silicon crystal by B1s core-level X-ray photoelectron spectroscopy: A first-principles study

Journal Article · Mon Nov 07 00:00:00 EST 2011 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3658030· OSTI ID:22027803

Yamauchi, Jun ^[1]; Yoshimoto, Yoshihide ^[2]; Suwa, Yuji ^[3]

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1. Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Yokohama 223-8522 (Japan)
2. Department of Applied Mathematics and Physics, Graduate School of Engineering, Tottori University, 4-101 Koyama-Minami, Tottori 680-8552 (Japan)
3. Central Research Laboratory, Hitachi, Ltd., Hatoyama, Saitama 350-0395 (Japan)

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 B{sub 12} 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.

• OSTI ID: 22027803
• Journal Information: Applied Physics Letters, Vol. 99, Issue 19; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ATOMIC CLUSTERS
BINDING ENERGY
BORON
BOUNDARY CONDITIONS
CRYSTALS
DOPED MATERIALS
ELECTRON SPECTRA
EV RANGE
ION IMPLANTATION
PLASMA
POTENTIALS
SEMICONDUCTOR MATERIALS
SILICON
VACANCIES
X-RAY PHOTOELECTRON SPECTROSCOPY