Ordering of As impurities in a Si dislocation core

Maiti, Amitesh; Kaplan, T. A.; Mostoller, Mark; Chisholm, Matthew F.; Pennycook, Stephen J.; Pantelides, Sokrates T.

doi:10.1063/1.118407

Cited by 19 publications

(10 citation statements)

References 17 publications

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Mentioning

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“…2). The energy difference with the As atom at this most stable position compared with the As atom far from the core is -0.26 eV, which is in agreement with previous calculation, -0.33 eV [12]. There is a segregation energy gradient with the approximation of the As to the dislocation core (see Table I).…”

Section: Resultssupporting

confidence: 80%

First principles calculations of as impurities in the presence of a 90º partial dislocation in Si

Schmidt¹,

Arantes

Fazzio

2006

Braz. J. Phys.

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We investigated the interaction of As impurities with a 90 o partial dislocation in Si. The calculations show that As atoms segregate to the dislocation core. The most stable site for the As atom is at the stacking fault side, which is favorable by 0.26 eV as compared to an As atom in a crystalline position. There is no charge transfer from the As impurity to the dislocation core when the impurity is far from it. The segregation of the impurity can be understood mainly due to structural effects. This result let us conclude that the experimentally observed negatively charged dislocations are due to impurities trapping at the core of the dislocation and not charge transfer from impurities away from the dislocation.

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Section: Resultssupporting

confidence: 80%

First principles calculations of as impurities in the presence of a 90º partial dislocation in Si

Schmidt¹,

Arantes

Fazzio

2006

Braz. J. Phys.

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“…Gaining energy by pairing was first proposed within the context of As segregation in Si grain boundaries 29 and dislocations. 30 Pair formation is driven by the tendency of neutral dopant atoms to establish their preferred threefold coordination as in PH 3 and AsH 3 molecules. Pairing was also later suggested 27,28,31 to occur at the Si-SiO 2 interface in order to explain the observed dopant pile up for higher implanted doses.…”

Section: Dopant Segregationmentioning

confidence: 99%

Impurity segregation and ordering inSi/SiO2/HfO2structures

et al. 2008

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We use first-principles calculations and experimental data to demonstrate that impurity segregation at heterointerfaces is governed by several factors. In particular, Hf impurities avoid the Si-SiO 2 interface when present in the SiO 2 side, might segregate if present in the Si side, but do not cross into SiO 2 . Substitutional Hf impurities in SiO 2 , as revealed by a through-focal series of Z-contrast images, act as markers for Si sites, suggesting ordering in the first two Si planes of the amorphous SiO 2 . Finally, we show that dopants in Si segregate at the interface by adopting several distinct configurations and also do not cross into SiO 2 .

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“…[35] As expected, isolated arsenic atoms have a shallow donor level below the conduction band edge. However, when segregated in its preferred configuration of chains of As dimers, midgap states are formed.…”

Section: Impurities In Grain Boundariesmentioning

confidence: 99%

Atomic Structure and Properties of Extended Defects in Silicon

Chisholm¹,

Buczko

Mostoller³

et al. 1999

SSP

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ISolid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 3783 1-6030, USA 2Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235, USA Keywords: Z-contrast, transmission electron microscopy, electronic structure, dislocations, grain boundaries Abstract. The Z-contrast technique represents a new approach to high-resolution electron microscopy allowing for the first time incoherent imaging of materials on the atomic scale. The key advantages of the technique, an intrinsically higher resolution limit and directly inierpretable, compositionally sensitive imaging, allow a new level of insight into the atomic configurations of extended defects in silicon. This experimental technique has been combined with theoretical calculations (a combination of first principles, tight binding, and classical methods) to extend this level of insight by obtaining the energetics and electronic structure of the defects.

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Ordering of As impurities in a Si dislocation core

Cited by 19 publications

References 17 publications

First principles calculations of as impurities in the presence of a 90º partial dislocation in Si

First principles calculations of as impurities in the presence of a 90º partial dislocation in Si

Impurity segregation and ordering inSi/SiO2/HfO2structures

Atomic Structure and Properties of Extended Defects in Silicon

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