作者: Roberto Dovesi , Alexander Platonenko , Francesco Silvio Gentile , Fabien Pascale , Fabio Colasuonno
DOI: 10.1063/5.0044106
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摘要: The Infrared (IR) and Raman spectra of various defects in silicon, containing both oxygen atoms (in the interstitial position, Oi) a vacancy, are computed at quantum mechanical level by using periodic supercell approach based on hybrid functional (B3LYP), an all-electron Gaussian-type basis set, Crystal code. first these is VO: atom, twofold coordinated, saturates unpaired electrons two four carbon neighbors vacancy. remaining vacancy can combine to give triplet (Sz = 1) or singlet 0) state; states investigated for neutral form defect, together with doublet solution, ground state negatively charged defect. Defects two, three, atoms, conjunction V, also as reported many experimental papers: VO2 VOOi (two inside one position between Si atoms) VO2Oi VO22Oi (containing three atoms). This study integrates complements recent investigation referring Oi [Gentile et al., J. Chem. Phys. 152, 054502 (2020)]. A general good agreement observed simulated IR observations VOx (x 1–4) defects.