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Register a new userMechanisms of initial oxidation of 4H-SiC (0001) and (000$bar{1}$) surfaces unraveled by first-principles calculations
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Added by
Yu-ichiro Matsushita
Publication date
2016
fields
Physics
and research's language is
English
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We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigate how each Si and C atomic site is oxidized on C- and Si-face, and explore most probable reaction pathways, corresponding energy barriers, and possible defects generated during the oxidation. We have found that carbon annihilation process is different between on Si- and on C-face, and this difference causes different defects in interface; In C-face case, (1), carbon atoms are dissociated directly from the substrate as CO molecules. (2), after CO dissociation, 3-fold coordinated oxygen atoms (called Y-lid) are observed at the interface. (3), high density of C-dangling bonds can remain at the interface. In Si-face case, (1), C atoms inevitably form carbon nano clusters (composed of a few atoms) in interface to reduce the number of dangling bonds there. Moreover, we have found that the carbon nano clusters are composed of not only single but also double chemical bonds. (2), We have observed that CO molecules are dissociated from the carbon nano clusters in MD simulations. Furthermore, we have investigated whether H$_2$ and NO molecules react with the defects found in this study.
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The doping dependence of dry thermal oxidation rates in n-type 4H-SiC was investigated. The oxidation was performed in the temperature range 1000C to 1200C for samples with nitrogen doping in the range of 6.5e15/cm3 to 9.3e18/cm3, showing a clear doping dependence. Samples with higher doping concentrations displayed higher oxidation rates. The results were interpreted using a modified Deal-Grove model. Linear and parabolic rate constants and activation energies were extracted. Increasing nitrogen led to an increase in linear rate constant pre-exponential factor from 10-6m/s to 10-2m/s and the parabolic rate constant pre-exponential factor from 10e9m2/s to 10e6m2/s. The increase in linear rate constant was attributed to defects from doping-induced lattice mismatch, which tend to be more reactive than bulk crystal regions. The increase in the diffusion-limited parabolic rate constant was attributed to degradation in oxide quality originating from the doping-induced lattice mismatch. This degradation was confirmed by the observation of a decrease in optical density of the grown oxide films from 1.4 to 1.24. The linear activation energy varied from 1.6eV to 2.8eV, while the parabolic activation energy varied from 2.7eV to 3.3eV, increasing with doping concentration. These increased activation energies were attributed to higher nitrogen content, leading to an increase in effective bond energy stemming from the difference in C-Si (2.82eV) and Si-N (4.26eV) binding energies. This work provides crucial information in the engineering of SiO2 dielectrics for SiC MOS structures, which typically involve regions of very different doping concentrations, and suggests that thermal oxidation at high doping concentrations in SiC may be defect mediated.
We present a structural analysis of the graphene-4HSiC(0001) interface using surface x-ray reflectivity. We find that the interface is composed of an extended reconstruction of two SiC bilayers. The interface directly below the first graphene sheet is an extended layer that is more than twice the thickness of a bulk SiC bilayer (~1.7A compared to 0.63A). The distance from this interface layer to the first graphene sheet is much smaller than the graphite interlayer spacing but larger than the same distance measured for graphene grown on the (000-1) surface, as predicted previously by ab intio calculations.
We present a structural analysis of the multi-layer graphene-4HSiC(000-1}) system using Surface X-Ray Reflectivity. We show for the first time that graphene films grown on the C-terminated (000-1}) surface have a graphene-substrate bond length that is very short (0.162nm). The measured distance rules out a weak Van der Waals interaction to the substrate and instead indicates a strong bond between the first graphene layer and the bulk as predicted by ab-initio calculations. The measurements also indicate that multi-layer graphene grows in a near turbostratic mode on this surface. This result may explain the lack of a broken graphene symmetry inferred from conduction measurements on this system [C. Berger et al., Science 312, 1191 (2006)].
Graphitization of the 6H-SiC(0001) surface as a function of annealing temperature has been studied by ARPES, high resolution XPS, and LEED. For the initial stage of graphitization - the 6root3 reconstructed surface - we observe sigma-bands characteristic of graphitic sp2-bonded carbon. The pi-bands are modified by the interaction with the substrate. C1s core level spectra indicate that this layer consists of two inequivalent types of carbon atoms. The next layer of graphite (graphene) formed on top of the 6root3 surface at TA=1250-1300 degree C has an unperturbed electronic structure. The annealing at higher temperatures results in the formation of a multilayer graphite film. It is shown that the atomic arrangement of the interface between graphite and the SiC(0001) surface is practically identical to that of the 6root3 reconstructed layer.
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the ($bar{1}bar{1}bar{1}$) or $(000bar{1}$) face, depending on the polytype), the onset of graphene growth is intertwined with the formation of several competing surface phases, among them a (3$times$3) precursor phase suspected to hinder the onset of controlled, near-equilibrium growth of graphene. Despite more than two decades of research, the precise atomic structure of this phase is still unclear. We present a new model of the (3$times$3)-SiC-($bar{1}bar{1}bar{1}$) reconstruction, derived from an {it ab initio} random structure search based on density functional theory including van der Waals effects. The structure consists of a simple pattern of five Si adatoms in bridging and on-top positions on an underlying, C-terminated substrate layer, leaving one C atom per (3$times$3) unit cell formally unsaturated. Simulated scanning tunneling microscopy (STM) images are in excellent agreement with previously reported experimental STM images.
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