Electronic Structure Theory of Radiation-Induced Defects in Si/SiO2

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(a) (b) Figure 2. (a) Model C. Shown is the optimized configuration for the 15-atom precursor cluster. The large black atoms are silicon atoms, the medium-sized red atoms are oxygen atoms, and the smallest white atoms are hydrogen atoms. Bonds are shown for bond orders greater than 0.5. (b) Model D. A model for a 2-Si center mono-oxygen vacancy site obtained from model C by removing the bridging O atom. 34
(a) (b) Figure 3. (a) Model E. Shown is the optimized configuration for the 39-atom precursor cluster. The large black atoms are silicon atoms, the medium-sized red atoms are oxygen atoms, and the smallest white atoms are hydrogen atoms. Bonds are shown for bond orders greater than 0.5. (b) Model F. Shown is the optimized configuration for the model 38 atom, neutral, 2-silicon center mono-oxygen vacancy, V O . (V O 0 (E)) Bonds are shown for bond orders greater than 0.5, except between the central Si atoms, where it is omitted for clarity. 35
Page 1 and 2: Electronic Structure Theory of Radi
Page 3 and 4: formation mechanisms, and electrica
Page 5 and 6: In contrast, the model proposed by
Page 7 and 8: Hole trapping mechanism According t
Page 9 and 10: In light of these facts, it is impo
Page 11 and 12: GAMESS 31 and HONDO 32 ab initio el
Page 13 and 14: the neutral precursor clusters C an
Page 15 and 16: The two-Si atom model (model F,V +
Page 17 and 18: of Ref. [1] for this study. Althoug
Page 19 and 20: observed increases slightly. The Si
Page 21 and 22: DISCUSSION The results presented he
Page 23 and 24: incorrect description of the equiva
Page 25 and 26: and four-Si atom models, which requ
Page 27 and 28: TABLES Table 1. General computation
Page 29 and 30: Table 4. Structural parameters adjo
Page 31 and 32: Table 6. Important structural param
Page 33: FIGURES (a) (b) Figure 1. (a) Model
Page 37 and 38: 35 HF Energy vs. Si(1)-Si(2) distan
Page 39: 25 Zhang, L.; Leisure, R.G. J. Appl

Electronic Structure Theory of Radiation-Induced Defects in Si/SiO2

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