2004
DOI: 10.1002/pssb.200404943
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Surface chemistry effects on vacancy and interstitial annihilation on Si(001)

Abstract: PACS 68.35.Dv, 71.15.Mb, 73.20.Hb Using density functional theory slab calculations we have investigated the effect of surface passivation on vacancy and interstitial annihilation on the Si(001) surface. We find that interstitials and vacancies are both stabilized at the clean and H-/Cl-terminated surfaces, with an energy gain of about 2 -3 eV relative to those at the fifth subsurface layer where the surface effect becomes insignificant. This suggests that the Si surface is an effective sink for vacancies a… Show more

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Cited by 12 publications
(7 citation statements)
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“…We admit that the approach could be oversimplified, but it should be physically sound and sufficient in approximating changes in the capture radius with cluster size, given that the formation energy of interstitials is a function of local strain. [43][44][45] As summarized in Fig. 8͑b͒, by and large the predicted capture radius increases with cluster size, consistent with earlier inverse model studies.…”
Section: Resultssupporting
confidence: 86%
“…We admit that the approach could be oversimplified, but it should be physically sound and sufficient in approximating changes in the capture radius with cluster size, given that the formation energy of interstitials is a function of local strain. [43][44][45] As summarized in Fig. 8͑b͒, by and large the predicted capture radius increases with cluster size, consistent with earlier inverse model studies.…”
Section: Resultssupporting
confidence: 86%
“…Indeed, quantum calculations of H and Cl adsorption on Si͑100͒ suggest that adsorbate passivation should impede annihilation. 11 These calculations examined only formation energies, though, not kinetic activation barriers for annihilation. However, nitrogen adsorption may instead induce other changes in surface bond structure that alter the mechanism for annihilation.…”
Section: A Determination Of the Multiplicative Constantmentioning
confidence: 99%
“…But defects in subsurface layer sites with surface structure changed will have almost the same formation energy as in the bulk. The rise of formation energy is commonly larger than 1.5ev [7]. It suggests that both annihilation and desorption possibilities for interstitials in such sites rise greatly.…”
Section: Physical Model 1 Introductionmentioning
confidence: 97%
“…in the subsurface layers [6] [7]. Although the exact geometry is to be determined, there is evidence from quantum calculations that neutral vacancies can be trapped in the third subsurface layer of Si (100) [6].…”
Section: Physical Model 1 Introductionmentioning
confidence: 99%
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