Computational investigation of the adsorption and reactions of SiHx (x = 0–4) on TiO2 anatase (101) and rutile (110) surfaces

Huang, Wen; Chen, Hsin‐Tsung; Lin, Ming‐Chang

doi:10.1002/qua.24388

Cited by 4 publications

(2 citation statements)

References 56 publications

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“…These results suggest that the hydrogen coadsorption may stabilize the Si x H y adsorption on the Si(100) surface. The enhancement effects of H coadsorption have been also demonstrated for OH, HS, NO 3, and HOBO 2 species with titania surface, but not for SiH x on the TiO 2 anatase (101) surface.…”

Section: Resultsmentioning

confidence: 98%

Computational Study for Reactions of H Atoms with Adsorbed SiH₃ and Si₂H₅ on H-Covered Si(100)-(2 × 1) Surface

Chen

Huang

2014

J. Phys. Chem. C

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Density functional theory calculations with spin-polarization effect were employed to illustrate the adsorption of Si x H y (x = 1−2; y = 1−5) species and the reactions of H atoms with adsorbed SiH x (x = 1−3) and Si 2 H 5 species on the H-covered Si(100)-(2 × 1) surface. The configurations and energies of these adsorbates were elucidated. It was found that H vacancy sites can be easy created by SiH 3 and Si 2 H 5 radicals with small barriers (2.1 and 1.6 kcal/mol for SiH 3 and Si 2 H 5 , respectively). The Si 2 H 5 , Si 2 H 4 , SiHSiH 3 , SiH 3 , SiH 2 , SiH, and Si radials interact with the surface more forcefully than the Si 2 H 6 and SiH 4 molecules. Potential energy surfaces for the reaction mechanisms of H + SiH x (a) and H + Si 2 H 5 (a) were mapped by using the nudged elastic band method. The calculation results demonstrate that the most favorable pathway is hydrogen abstraction leading to the production of H 2 and Si x H y (x = 1−2; y = 0−4) because of their low barriers and high exothermicities. Rate constant calculations were performed to study the kinetic behavior for simulation of silicon thin-film growth by chemical vapor deposition processes.

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Section: Resultsmentioning

confidence: 98%

Computational Study for Reactions of H Atoms with Adsorbed SiH₃ and Si₂H₅ on H-Covered Si(100)-(2 × 1) Surface

Chen

Huang

2014

J. Phys. Chem. C

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“…We have recently established the kinetic database for many neutral SiH x radical reactions on the basis of such an effort. [7][8][9][10][11][12][13] Under a typical PECVD experimental condition with SiH 4 as a precursor gas, its molecular ions, such as SiH x + (x = 1-4), often coexist with neutral species including H and H 2 in the PECVD process. The ionic species including SiH 4 + , SiH 3 + , SiH 2 + , SiH + , and Si + generated in a silane plasma have been studied by mass spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Capturing H and H₂ by SiH_x ⁺ (x ≤ 4) ions: Comparison between Langevin and quantum statistical models

Nguyen

Lee

et al. 2017

Jpn. J. Appl. Phys.

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H, H2, and SiH x + (x ≤ 4) ions coexist under plasma-enhanced chemical vapor deposition (PECVD) conditions. We have studied the kinetics of their interactions by high-level quantum chemical and statistical theory calculations, and compared the results with classical Langevin values (∼2 × 10−9 cm3 molecule−1 s−1 independent of temperature). The results indicate that, for H capturing by SiH x + (x ≤ 4), both theories agree within a factor of 2–4, whereas for H2 capturing by SiH x + (x ≤ 3), the modern theory gives higher and weakly temperature-dependent values by up to more than one order of magnitude, attributable to reaction path degeneracies and increased entropies of activation. The heats of formation and structural parameters of SiH x + ions (x ≤ 5) in this work agree well with available experimental data. For practical applications, we have provided tables of rate constants for modeling various processes of relevance to the PECVD of a-Si:H films.

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Ab Initio Chemical Kinetics for the Thermal Decomposition of SiH4 + Ion and Related Reverse Ion–Molecule Reactions of Interest to PECVD of a-Si:H Films

Nguyen

Lee

et al. 2017

Plasma Chem Plasma Process

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Computational investigation of the adsorption and reactions of SiH_x (x = 0–4) on TiO₂ anatase (101) and rutile (110) surfaces

Cited by 4 publications

References 56 publications

Computational Study for Reactions of H Atoms with Adsorbed SiH₃ and Si₂H₅ on H-Covered Si(100)-(2 × 1) Surface

Computational Study for Reactions of H Atoms with Adsorbed SiH₃ and Si₂H₅ on H-Covered Si(100)-(2 × 1) Surface

Capturing H and H₂ by SiH_x ⁺ (x ≤ 4) ions: Comparison between Langevin and quantum statistical models

Ab Initio Chemical Kinetics for the Thermal Decomposition of SiH4 + Ion and Related Reverse Ion–Molecule Reactions of Interest to PECVD of a-Si:H Films

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Computational investigation of the adsorption and reactions of SiHx (x = 0–4) on TiO2 anatase (101) and rutile (110) surfaces

Cited by 4 publications

References 56 publications

Computational Study for Reactions of H Atoms with Adsorbed SiH3 and Si2H5 on H-Covered Si(100)-(2 × 1) Surface

Computational Study for Reactions of H Atoms with Adsorbed SiH3 and Si2H5 on H-Covered Si(100)-(2 × 1) Surface

Capturing H and H2 by SiHx + (x ≤ 4) ions: Comparison between Langevin and quantum statistical models

Ab Initio Chemical Kinetics for the Thermal Decomposition of SiH4 + Ion and Related Reverse Ion–Molecule Reactions of Interest to PECVD of a-Si:H Films

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Computational investigation of the adsorption and reactions of SiH_x (x = 0–4) on TiO₂ anatase (101) and rutile (110) surfaces

Computational Study for Reactions of H Atoms with Adsorbed SiH₃ and Si₂H₅ on H-Covered Si(100)-(2 × 1) Surface

Computational Study for Reactions of H Atoms with Adsorbed SiH₃ and Si₂H₅ on H-Covered Si(100)-(2 × 1) Surface

Capturing H and H₂ by SiH_x ⁺ (x ≤ 4) ions: Comparison between Langevin and quantum statistical models