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Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra
- Source :
- Journal of Chemical Physics, Journal of Chemical Physics, American Institute of Physics, 2021, 154 (17), pp.174707. ⟨10.1063/5.0044106⟩
- Publication Year :
- 2021
-
Abstract
- The Infrared (IR) and Raman spectra of various defects in silicon, containing both oxygen atoms (in the interstitial position, Oi) and a vacancy, are computed at the quantum mechanical level by using a periodic supercell approach based on a hybrid functional (B3LYP), an all-electron Gaussian-type basis set, and the Crystal code. The first of these defects is VO: the oxygen atom, twofold coordinated, saturates the unpaired electrons of two of the four carbon atoms on first neighbors of the vacancy. The two remaining unpaired electrons on the first neighbors of the vacancy can combine to give a triplet (Sz = 1) or a singlet (Sz = 0) state; both states are investigated for the neutral form of the defect, together with the doublet solution, the ground state of the negatively charged defect. Defects containing two, three, and four oxygen atoms, in conjunction with the vacancy V, are also investigated as reported in many experimental papers: VO2 and VOOi (two oxygen atoms inside the vacancy, or one in the vacancy and one in interstitial position between two Si atoms) and VO2Oi and VO22Oi (containing three and four oxygen atoms). This study integrates and complements a recent investigation referring to Oi defects [Gentile et al., J. Chem. Phys. 152, 054502 (2020)]. A general good agreement is observed between the simulated IR spectra and experimental observations referring to VOx (x = 1–4) defects.
- Subjects :
- Materials science
010304 chemical physics
General Physics and Astronomy
Infrared spectroscopy
010402 general chemistry
01 natural sciences
Molecular physics
0104 chemical sciences
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Crystal
symbols.namesake
Unpaired electron
Vacancy defect
0103 physical sciences
symbols
Singlet state
Physical and Theoretical Chemistry
Ground state
Raman spectroscopy
ComputingMilieux_MISCELLANEOUS
Basis set
Subjects
Details
- ISSN :
- 10897690 and 00219606
- Volume :
- 154
- Issue :
- 17
- Database :
- OpenAIRE
- Journal :
- The Journal of chemical physics
- Accession number :
- edsair.doi.dedup.....df36aaee9bc0e7b9d0288767df965c26
- Full Text :
- https://doi.org/10.1063/5.0044106⟩