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Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Authors :
Alexander Platonenko
Fabien Pascale
Fabio Colasuonno
Francesco Silvio Gentile
Roberto Dovesi
Solid State Physics Institute, University of Latvia
University of Latvia (LU)
Università degli studi di Torino (UNITO)
Nanostructured Interfaces and Surfaces Centre (NIS )
Università degli studi di Napoli Federico II
Laboratoire de Physique et Chimie Théoriques (LPCT)
Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)
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.

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⟩