Identification of boron clusters in silicon crystal by B1<i>s</i> core-level X-ray photoelectron spectroscopy: A first-principles study

Abstract

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.