Ab initio structures of As{sub m}V complexes and the simulation of Rutherford backscattering channeling spectra in heavily As-doped crystalline silicon
- Consiglio Nazionale delle Ricerche, Istituto per la Microelettronica e i Microsistemi, Sezione di Bologna, Via P. Gobetti 101, I-40129 Bologna (Italy)
Geometrical models of neutral single vacancy-arsenic complexes are determined from first principles and used for atomistic simulation of Rutherford backscattering channeling (RBS-C) spectra in heavily As-doped crystalline silicon, both with and without compensating Si self-interstitials. The goal is to investigate whether the relaxation patterns of complexes containing different numbers (from 1 to 4) of As atoms can be used as a fingerprint in structural analysis by conventional RBS-C. Simulation of RBS-C spectra in million-atoms supercells containing a population of As{sub m}V, show the off-lattice displacement of the Si atoms neighboring the vacancy, due to Jahn-Teller effect. On the other side, As displacement is found to be similar in all clusters investigated. The present results suggest that in the case of samples equilibrated at high temperature, the lack of any significant disorder of Si atoms is consistent with the hypothesis of electrically inactive As being in the form of either As{sub 3}V or As{sub 4}V complexes.
- OSTI ID:
- 20787771
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 72, Issue 23; Other Information: DOI: 10.1103/PhysRevB.72.235206; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ARSENIC
ARSENIC COMPLEXES
ATOMS
CHANNELING
COMPUTERIZED SIMULATION
CRYSTALS
DOPED MATERIALS
ENERGY SPECTRA
IMPURITIES
INTERSTITIALS
JAHN-TELLER EFFECT
RELAXATION
RUTHERFORD BACKSCATTERING SPECTROSCOPY
SEMICONDUCTOR MATERIALS
SILICON
VACANCIES