X-ray photoelectron spectroscopy analysis of boron defects in silicon crystal: A first-principles study

Abstract

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 ⟨001⟩B-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 ⟨001⟩B-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.

Correlation between Boron–Silicon Bonding Coordination, Oxygen Complexes and Electrical Properties for n-Type c-Si Solar Cell Applications

“…As a result of deconvolution of the fitted XPS peak, when excluding trivalent boron (B(III)), which is broadly distributed in binding energy [14], it is divided into 186.7 and 187.8 eV. The peak with a binding energy of 186.7 eV is mono/divacancy-substitutional B, and it mainly acts as an interstitial defect in the p + diffused layer due to the combination of boron and vacancy (V 4 B 2 -type defect) [15,16]. In the case of a peak having a binding energy of 187.8 eV, the boron atom is sufficiently activated in Si and activated electrically.…”

Dual-core–shell structure B@LiF@AP with multi-effect synergies to improve processibility and energy release characteristics of B

“…These peaks from high bond energy to low bond energy belong to B 2 O 3 , not completely oxidized B (B x O, 1 < x < 6) and B–B, respectively. 38–40…”

“…These peaks from high bond energy to low bond energy belong to B 2 O 3 , not completely oxidized B (B x O, 1 < x < 6) and B-B, respectively. [38][39][40] Compared with the raw material B, B@LiF in the process of ball milling preparation, the B particles were broken down and generated new B 2 O 3, increasing B 2 O 3 on the B surface. The newly formed B 2 O 3 could protect the internal active B from being oxidized, so the B x O content on the surface of B@LiF decreased and the B-B content increased.…”

Boron Doping of Silicon Quantum Dots via Hydrogen Silsesquioxane-Capped Diffusion for Photovoltaics and Medical Imaging

“…The B 1s high-resolution XP spectra (Figure 5a−c) obtained for each size of B-doped SiQDs derived from parent intrinsic SiQDs are readily deconvoluted into two components appearing at 187.7 and 188.7 eV. These features are confidently attributed to substitutional B atoms bonded to four Si atoms located in the "core" of the particles 18,54 and partially hydrogenated B atoms bonded to two or three Si atoms residing at the particle surface. 55 We observe that the intensity of the B 1s emission is dependent upon the dimensions of the SiQDs.…”