Atomic and electronic structures of a-SiC:H from tight-binding molecular dynamics

Иващенко, В. И.; Turchi, P. E. A.; Шевченко, В. И.; Ivashchenko, L. A.; Rusakov, G. V.

doi:10.1088/0953-8984/15/24/305

Cited by 18 publications

(4 citation statements)

References 22 publications

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“…A prominent feature at approximately 9.8 eV exists in the spectra for all three films. Although the valence band of SiC and Si 3 N 4 materials are predominantly comprised of C and N 2p and 2s states (22)(23)(24)(25)(26)(27)(28), the peak at 9.8 eV is actually attributed to Si3s states due to the significantly higher photoemission cross section for this state relative to C2p and N2p states at the photon energies employed in this study (26). Another prominent feature exists in the valence band spectra for both the a-SiN:H and a-SiC 0.6 N 0.5 :H samples at 19.5 eV and is attributed to the N2s state (21,26).…”

Section: Resultsmentioning

confidence: 94%

Schottky Barrier Height at Dielectric Barrier/Cu Interface in Low-K/Cu Interconnects

King¹,

French²,

Jaehnig³

et al. 2011

ECS Trans.

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In order to understand the various possible leakage mechanisms in low-k/Cu interconnects, a knowledge of the basic band alignment between Cu and low-k dielectric materials is needed but has gone largely unreported. In this regard, we have utilized X-ray Photoelectron Spectroscopy (XPS) to measure the Schottky Barrier at interfaces of importance to Cu/low-k interconnects. Specifically, we have utilized XPS to determine the Schottky Barrier at the interface between Cu and low-k SiCN capping layers deposited on Cu via Plasma Enhanced Chemical Vapor Deposition (PECVD). We have also utilized XPS to investigate the impact of various plasma surface treatments on the band alignment at these interfaces. The cumulative results indicate that electron transport along the SiCN:H/SiOC:H interface may represent the lowest energy barrier path for line-line Schottky emission based leakage.

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Section: Resultsmentioning

confidence: 94%

Schottky Barrier Height at Dielectric Barrier/Cu Interface in Low-K/Cu Interconnects

King¹,

French²,

Jaehnig³

et al. 2011

ECS Trans.

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“…The Si-Si and Si-C bond lengths have been computed and measured experimentally for a-SiC:H compounds to be 0.23 and 0.19 nm, respectively. 18 The B K edge at 188 eV is now more visible for the two highly doped (p þ ) layers. For the lightly doped (p) samples, the B K edge is not as clearly visible on the Si L 1 edge fine structure.…”

Section: Measurement Of B Concentration Using Core-loss Eelsmentioning

confidence: 98%

Electron energy-loss spectroscopy of boron-doped layers in amorphous thin film silicon solar cells

Duchamp

Boothroyd

Moreno

et al. 2013

Journal of Applied Physics

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Electron energy-loss spectroscopy (EELS) is used to study p-doped layers in n-i-p amorphous thin film Si solar cells grown on steel foil substrates. For a solar cell in which an intrinsic amorphous hydrogenated Si (a-Si-H) layer is sandwiched between 10-nm-thick n-doped and p-doped a-Si:H layers, we assess whether core-loss EELS can be used to quantify the B concentration. We compare the shape of the measured B K edge with real space ab initio multiple scattering calculations and show that it is possible to separate the weak B K edge peak from the much stronger Si L edge fine structure by using log-normal fitting functions. The measured B concentration is compared with values obtained from secondary ion mass spectrometry, as well as with EELS results obtained from test samples that contain ∼200-nm-thick a-Si:H layers co-doped with B and C. We also assess whether changes in volume plasmon energy can be related to the B concentration and/or to the density of the material and whether variations of the volume plasmon line-width can be correlated with differences in the scattering of valence electrons in differently doped a-Si:H layers.

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“…The atomic-distance-dependent TB parameters proposed by Ivashchenko et al were used for the Si-Si, Si-C, and C-C [47,48]. The form of the pairwise potential and the parameters relating to the Si-H and C-H pairs were newly determined for our TB-MD simulations based on the previous studies [49][50][51][52] 4 . Details of our TB-MD method are described in appendix A.…”

Section: Tb Scheme and Models Of Semiconductor Quantum Dots For MD Simentioning

confidence: 99%

Size and temperature dependence of the energy gaps in Si, SiC and C quantum dots based on tight-binding molecular dynamics simulations

et al. 2017

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We investigated the size and temperature dependence of the energy gaps in H-terminated Si, SiC, and C quantum dots with diameters ranging from 1 to 10 nm, using tight-binding molecular dynamics (MDs) simulations. For the quantum dots with more than 1000 atoms, the order-N Krylov subspace method was employed. From our results, we formulated the energy gaps of the quantum dots as a function of their size and temperature. Our formula is applicable to the estimation of the energy gaps at any given temperature in the 0-600 K range, for a wide variety of quantum dot sizes (from a small quantum dot to bulk). The calculated energy gaps were in good agreement with the experimentally measured values. The thermal fluctuations of the band gap for a Si quantum dot were also analyzed in detail. We found that, unlike the case of bulk, the decrease in the energy gap at higher temperatures is predominantly caused by an increase in the splitting of the HOMO levels, with only a small contribution from the size expansion effect. For the temperature dependence of the energy gap of Si quantum dots, we also examined the effect of the media surrounding the quantum dots by performing tight-binding MDs simulations at finite temperatures with and without the restriction on the freedom of the motion of the surface H atoms. Our results have clarified that the temperature dependence of the energy gaps of quantum dots in a medium with weak restrictions on the freedom of the surface atomic motion (e.g., in gas or liquid) is larger than in a medium with strong restrictions (e.g., like SiO 2 ), especially in the case of small quantum dots.

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Atomic and electronic structures of a-SiC:H from tight-binding molecular dynamics

Cited by 18 publications

References 22 publications

Schottky Barrier Height at Dielectric Barrier/Cu Interface in Low-K/Cu Interconnects

Schottky Barrier Height at Dielectric Barrier/Cu Interface in Low-K/Cu Interconnects

Electron energy-loss spectroscopy of boron-doped layers in amorphous thin film silicon solar cells

Size and temperature dependence of the energy gaps in Si, SiC and C quantum dots based on tight-binding molecular dynamics simulations

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