An ab initio study of 4H?SiC(0001) and (000) surface processes at experimental temperatures

Olander, Jenny

doi:10.1016/s0040-6090(03)01969-2

Cited by 4 publications

(8 citation statements)

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“…the bare surface is thermodynamically less stable than the hydrogenated surface in agreement with the result in Ref. [10]. But the close to zero reaction Gibbs free energy for the removal of a pair of hydrogen indicates that this kind of missing-neighbouring pair of hydrogens might be a not uncommon type of defect at CVD growth conditions.…”

Section: Subtraction Of Surface Hydrogensupporting

confidence: 90%

“…These can be compared to the internal energy reaction energies 367 and 587 kJ mol -1 obtained in Ref. [10]. )…”

Section: Subtraction Of Surface Hydrogenmentioning

confidence: 99%

“…Quantum-chemical calculations have previously been used to study the surface chemistry in silicon carbide CVD [10][11][12][13]. Larsson et al [10] have studied adsorption and abstraction of hydrogen on hydrogen-terminated (0001) and (000-1) surfaces on 4H-SiC and found that the two hydrogen-terminated surfaces are stable enough to endure temperatures up to 2300°C even in presence of hydrogen or halogen radicals [10].…”

Section: Introductionmentioning

confidence: 99%

“…Larsson et al [10] have studied adsorption and abstraction of hydrogen on hydrogen-terminated (0001) and (000-1) surfaces on 4H-SiC and found that the two hydrogen-terminated surfaces are stable enough to endure temperatures up to 2300°C even in presence of hydrogen or halogen radicals [10]. Reconstruction of the unterminated (0001) and (000-1) surfaces upon adsorption was investigated [11] and it was found that the (0001) surface obtained a (1×2) reconstruction whereas the (000-1) surface retained its initial (1×1) structure.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations

et al. 2013

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Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations, 2013, Theoretical Chemistry accounts, (132) The effect chlorine addition to the gas mixture has on the surface chemistry in the chemical vapour deposition process for silicon carbide (SiC) epitaxial layers is studied by quantum-chemical calculations of the adsorption and diffusion of SiH 2 and SiCl 2 on the (000-1) 4H-SiC surface. SiH 2 was found to bind stronger to the surface than SiCl 2 by approximately 100 kJ mol -1 and to have a 50 kJ mol -1 lower energy barrier for diffusion on the fully hydrogen-terminated surface. On a bare SiC surface, without hydrogen termination, the SiCl 2 molecule has a somewhat lower energy barrier for diffusion. SiCl 2 is found to require a higher activation energy for desorption once chemisorbed, compared to the SiH 2 molecule. Gibbs free-energy calculations also indicate that the SiC surface may not be fully hydrogen terminated at CVD conditions since missing-neighbouring pair of surface hydrogens is found to be a likely type of defect on a hydrogen terminated SiC surface.

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Section: Subtraction Of Surface Hydrogensupporting

confidence: 90%

“…These can be compared to the internal energy reaction energies 367 and 587 kJ mol -1 obtained in Ref. [10]. )…”

Section: Subtraction Of Surface Hydrogenmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations

et al. 2013

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“…They then applied their model to 47 reactions, including some relevant to this work, and achieved fairly good agreement with experiment. Despite these and other studies on the adsorption and desorption of hydrogen from surfaces of group IVA atoms, [28][29][30] there remains a lack of high-level ab initio or experimental data on the hydrogen exchange reactions for simple hydrocarbons, such as methane and isobutane with their group IVA-substituted counterparts.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane

et al. 2007

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A series of reactions of the type Y‚ + XH 4 f YH + ‚XH 3 and Y′‚ + HX(CH 3 ) 3 f Y′H + ‚X(CH 3 ) 3 , where Y ) H, CH 3 ; Y′ ) CH 3 , C(CH 3 ) 3 ; and X ) Si, Ge, Sn, Pb are studied using state-of-the-art ab initio electronic structure methods. Second-order Møller-Plesset perturbation theory; the coupled-cluster singles, doubles, and perturbative triples method; and density functional theory are used with correlation-consistent basis sets (cc-pVNZ, where N ) D, T, Q) and their pseudopotential analogs (cc-pVNZ-PP) to determine the transitionstate geometries, activation barriers, and thermodynamic properties of these reactions. Trends in the barrier heights as a function of the group IVA atom (Si, Ge, Sn, and Pb) are examined. With respect to kinetics and thermodynamics, the use of a hydrogen attached to a group IVA element as a possible hydrogen donation tool in the mechanosynthesis of diamondoids appears feasible.

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On the use of methane as a carbon precursor in Chemical Vapor Deposition of silicon carbide

Yazdanfar

Pedersen

Sukkaew

et al. 2014

Journal of Crystal Growth

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Abstract:It is generally considered that methane is not a suitable carbon precursor for growth of silicon carbide (SiC) epitaxial layers by chemical vapor deposition (CVD) since its use renders epitaxial layers with very high surface roughness. In this work we demonstrate that in fact SiC epitaxial layers with high-quality morphology can be grown using methane. It is shown that a key factor in obtaining high-quality material is tuning the C/Si ratio of the process gas mixture to a region where the growth is limited neither by carbon nor by silicon supplies. From the growth characteristics presented here, we argue that the reactivity of methane with the SiC surface is much higher than generally assumed in SiC CVD modeling today.

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An ab initio study of 4H?SiC(0001) and (000) surface processes at experimental temperatures

Cited by 4 publications

References 0 publications

Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations

Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations

Ab Initio Thermochemistry of the Hydrogenation of Hydrocarbon Radicals Using Silicon-, Germanium-, Tin-, and Lead-Substituted Methane and Isobutane

On the use of methane as a carbon precursor in Chemical Vapor Deposition of silicon carbide

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