Segregation of nearest-neighbor donor-pair defects to Si∕SiO2 interfaces

Kim, Yong‐Sung; Chang, Kee-Joo

doi:10.1063/1.2001752

Cited by 11 publications

(13 citation statements)

References 20 publications

(15 reference statements)

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“…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. 27 We found that a nearest-neighbor P-P pair just below the interface plane lowers its energy ͑by 0.23 eV with respect to two isolated P dopants͒ by breaking the P-P bond ͑P-P distance of 3.28 Å͒ and achieving a threefold coordination for the two dopant atoms ͓Fig.…”

Section: Dopant Segregationmentioning

confidence: 93%

“…The energy gain arises from relaxations of the near-interface oxide network ͓as depicted in Fig. 6͑b͒, two O-bridge atoms are displaced toward the Si substrate by 0.2 Å͔, a fact that previous computational studies 27,28,31 of dopant segregation to the Si-SiO 2 interface overlooked. The binding energy for this pair is 0.15 eV ͑with respect to two isolated P atoms in bulk Si͒.…”

Section: Dopant Segregationmentioning

confidence: 98%

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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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Section: Dopant Segregationmentioning

confidence: 93%

Section: Dopant Segregationmentioning

confidence: 98%

Impurity segregation and ordering inSi/SiO2/HfO2structures

et al. 2008

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“…In contrast to previous firstprinciples calculations [20][21][22][23][24][25] that focus on defect configurations within a monolayer of the interface that passivate the donor and favour segregation, our emphasis is on understanding electrically active arsenic impurities in bulk-like, four-fold coordinated configurations at and near the interface.…”

Section: Introductionmentioning

confidence: 99%

A first-principles study of As doping at a disordered Si–SiO₂interface

Corsetti¹,

Mostofi²

2013

J. Phys.: Condens. Matter

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Abstract. Understanding the interaction between dopants and semiconductoroxide interfaces is an increasingly important concern in the drive to further miniaturize modern transistors. To this end, using a combination of firstprinciples density-functional theory and a continuous random network Monte Carlo method, we investigate electrically active arsenic donors at the interface between silicon and its oxide. Using a realistic model of the disordered interface, we find that a small percentage (on the order of ∼10%) of the atomic sites in the first few monolayers on the silicon side of the interface are energetically favourable for segregation, and that this is controlled by the local bonding and local strain of the defect centre. We also find that there is a long-range quantum confinement effect due to the interface, which results in an energy barrier for dopant segregation, but that this barrier is small in comparison to the effect of the local environment. Finally, we consider the extent to which the energetics of segregation can be controlled by the application of strain to the interface.

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“…15 As the temperature increases, the phosphorus trapped at the grain boundaries 78 diffuses back into the silicon grains and increases the carrier concentration.…”

Section: Synthesis Of Nanocrystalline Silicon Thermoelectrics Withmentioning

confidence: 99%

Research Update: Phonon engineering of nanocrystalline silicon thermoelectrics

Shiomi

2016

APL Materials

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Nanocrystalline silicon thermoelectrics can be a solution to improve the costeffectiveness of thermoelectric technology from both material and integration viewpoints. While their figure-of-merit is still developing, recent advances in theoretical/numerical calculations, property measurements, and structural synthesis/fabrication have opened up possibilities to develop the materials based on fundamental physics of phonon transport. Here, this is demonstrated by reviewing a series of works on nanocrystalline silicon materials using calculations of multiscale phonon transport, measurements of interfacial heat conduction, and synthesis from nanoparticles. Integration of these approaches allows us to engineer phonon transport to improve the thermoelectric performance by introducing local silicon-oxide structures. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license

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Segregation of nearest-neighbor donor-pair defects to Si∕SiO2 interfaces

Cited by 11 publications

References 20 publications

Impurity segregation and ordering inSi/SiO2/HfO2structures

Impurity segregation and ordering inSi/SiO2/HfO2structures

A first-principles study of As doping at a disordered Si–SiO₂interface

Research Update: Phonon engineering of nanocrystalline silicon thermoelectrics

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Segregation of nearest-neighbor donor-pair defects to Si∕SiO2 interfaces

Cited by 11 publications

References 20 publications

Impurity segregation and ordering inSi/SiO2/HfO2structures

Impurity segregation and ordering inSi/SiO2/HfO2structures

A first-principles study of As doping at a disordered Si–SiO2interface

Research Update: Phonon engineering of nanocrystalline silicon thermoelectrics

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Product

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A first-principles study of As doping at a disordered Si–SiO₂interface