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  • 1.
    Danielsson, Örjan
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry. Linköping University, The Institute of Technology.
    Kordina, Olof
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Shortcomings of CVD modeling of SiC today2013In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 132, no 11, p. 1398-Article in journal (Refereed)
    Abstract [en]

    The active, epitaxial layers of silicon carbide (SiC) devices are grown by chemical vapor deposition (CVD), at temperatures above 1,600 °C, using silane and light hydrocarbons as precursors, diluted in hydrogen. A better understanding of the epitaxial growth process of SiC by CVD is crucial to improve CVD tools and optimize growth conditions. Through computational fluid dynamic (CFD) simulations, the process may be studied in great detail, giving insight to both flow characteristics, temperature gradients and distributions, and gas mixture composition and species concentrations throughout the whole CVD reactor. In this paper, some of the important parts where improvements are very much needed for accurate CFD simulations of the SiC CVD process to be accomplished are pointed out. First, the thermochemical properties of 30 species that are thought to be part of the gas-phase chemistry in the SiC CVD process are calculated by means of quantum-chemical computations based on ab initio theory and density functional theory. It is shown that completely different results are obtained in the CFD simulations, depending on which data are used for some molecules, and that this may lead to erroneous conclusions of the importance of certain species. Second, three different models for the gas-phase chemistry are compared, using three different hydrocarbon precursors. It is shown that the predicted gas-phase composition varies largely, depending on which model is used. Third, the surface reactions leading to the actual deposition are discussed. We suggest that hydrocarbon molecules in fact have a much higher surface reactivity with the SiC surface than previously accepted values.

  • 2.
    Danielsson, Örjan
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Yazdanfar, Milan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Simulation of Gas-Phase Chemistry for Selected Carbon Precursors in Epitaxial Growth of SiC2013In: Materials Science Forum, ISSN 0255-5476, E-ISSN 1662-9752, Vol. 740-742, p. 213-216Article in journal (Refereed)
    Abstract [en]

    Numerical simulations are one way to obtain a better and more detailed understanding of the chemical vapor deposition process of silicon carbide. Although several attempts have been made in this area during the past ten years, there is still no general model valid for any range of process parameters and choice of precursors, that can be used to control the growth process, and to optimize growth equipment design. In this paper a first step towards such a model is taken. Here, mainly the hydrocarbon chemistry is studied by a detailed gas-phase reaction model, and comparison is made between C3H8 and CH4 as carbon precursor. The results indicate that experimental differences, which previous models have been unable to predict, may be explained by the new model.

  • 3.
    Delgado Carrascon, Rosalia
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Tran, Dat Quoc
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Mock, Alyssa
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering. Naval Res Lab, DC 20375 USA.
    Ciechonski, Rafal
    Hexagem AB, Sweden.
    Ohlsson, Jonas
    Hexagem AB, Sweden; Lund Univ, Sweden.
    Zhu, Yadan
    Lund Univ, Sweden.
    Hultin, Olof
    Lund Univ, Sweden.
    Monemar, Bo
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Paskov, Plamen
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Samuelson, Lars
    Lund Univ, Sweden.
    Darakchieva, Vanya
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Optimization of GaN Nanowires Reformation Process by Metalorganic Chemical Vapor Deposition for Device-Quality GaN Templates2020In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, article id 1900581Article in journal (Refereed)
    Abstract [en]

    Herein, the potential of reformed GaN nanowires (NWs) fabricated by metalorganic chemical vapor deposition (MOCVD) for device-quality low-defect density templates and low-cost alternative to bulk GaN substrates is demonstrated. The effects of epilayer thickness and NW reformation conditions on the crystalline quality and thermal conductivity of the subsequent GaN epilayers are investigated. Smooth surfaces with atomically step-like morphologies with no spirals are achieved for GaN epilayers on the reformed NW templates, indicating step-flow growth mode. It is further found that annealing of the NWs at a temperature of 1030 degrees C in the presence of NH3 and H-2, followed by a coalescence done at the same temperature under planar growth conditions, leads to the most efficient screw dislocation density reduction by nearly an order of magnitude. At these optimized conditions, the growth takes place in a layer-by-layer fashion, producing a smooth surface with a root mean square (RMS) roughness of 0.12 nm. The highest thermal conductivity of k = 206 W m(-1) K-1, approaching the respective value of bulk GaN, is obtained for the optimized 2 mu m-thick GaN layer. The thermal conductivity results are further discussed in terms of the phonon-dislocation and the phonon-boundary scattering.

  • 4.
    Petrone, Luigi
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Di Fino, Alessio
    Newcastle University.
    Aldred, Nick
    Newcastle University.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Ederth, Thomas
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Clare, Anthony S
    Newcastle University.
    Liedberg, Bo
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Effects of surface charge and Gibbs surface energy on the settlement behaviour of barnacle cyprids (Balanus amphitrite)2011In: Biofouling (Print), ISSN 0892-7014, E-ISSN 1029-2454, Vol. 27, no 9, p. 1043-1055Article in journal (Refereed)
    Abstract [en]

    Gibbs surface energy has long been considered to be an important parameter in the design of fouling-resistant surfaces for marine applications. Rigorous testing of the hypothesis that settlement is related to Gibbs surface energy however has never been accomplished, due mainly to practical limitations imposed by the necessary combination of surface engineering and biological evaluation methods. In this article, the effects of surface charge and Gibbs surface energy on the settlement of cyprids of an important fouling barnacle, Balanus amphitrite, were evaluated. Settlement assays were conducted on a range of self-assembled monolayers (SAMs) (CH(3)-, OH-, COOH-, N(CH(3))(3)(+)-, NH(2)-terminated), presented in gold-coated polystyrene well plates, varying in terms of their surface charge and Gibbs surface energy. Contrary to contemporary theory, settlement was not increased by high-energy surfaces, rather the opposite was found to be the case with cyprids settling in greater numbers on a low-energy CH(3)- SAM compared to a high-energy OH- SAM. Settlement was also greater on negatively-charged SAMs, compared to neutral and positively-charged SAMs. These findings are discussed in the context of data drawn from surfaces that varied in multiple characteristics simultaneously, as have been used previously for such experiments. The finding that surface charge, rather than total surface energy, may be responsible for surface selection by cyprids, will have significant implications for the design of future fouling-resistant materials.

  • 5.
    Stenberg, Pontus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Erdtman, Edvin
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Matching precursor kinetics to afford a more robust CVD chemistry: a case study of the C chemistry for silicon carbide using SiF4 as Si precursor2017In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 5, p. 5818-5823Article in journal (Refereed)
    Abstract [en]

    Chemical Vapor Deposition (CVD) is one of the technology platforms forming the backbone of the semiconductor industry and is vital in the production of electronic devices. To upscale a CVD process from the lab to the fab, large area uniformity and high run-to-run reproducibility are needed. We show by a combination of experiments and gas phase kinetics modeling that the combinations of Si and C precursors with the most well-matched gas phase chemistry kinetics gives the largest area of of homoepitaxial growth of SiC. Comparing CH4, C2H4 and C3H8 as carbon precursors to the SiF4 silicon precursor, CH4 with the slowest kinetics renders the most robust CVD chemistry with large area epitaxial growth and low temperature sensitivity. We further show by quantum chemical modeling how the surface chemistry is impeded by the presence of F in the system which limits the amount of available surface sites for the C to adsorb.

  • 6.
    Stenberg, Pontus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Farkas, Ildiko
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Kordina, Olof
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Silicon Chemistry in Fluorinated Chemical Vapor Deposition of Silicon Carbide2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 5, p. 2711-2720Article in journal (Refereed)
    Abstract [en]

    The use of chlorinated chemical vapor deposition (CVD) chemistry for growth of homoepitaxial layers of silicon carbide (SiC) has diminished the problem of homogenous gas phase nucleation, mainly the formation of Si droplets, in CVD of SiC by replacing Si-Si bonds with stronger Si-Cl bonds. Employing the even stronger Si-F bond could potentially lead to an even more efficient CVD chemistry, however, fluorinated chemistry is very poorly understood for SiC CVD. Here, we present studies of the poorly understood fluorinated CVD chemistry for homoepitaxial SiC layers using SiF4 as Si precursor. We use a combination of experimental growth studies, thermal equilibrium calculations of gas phase composition and quantum chemical computations (i.e. hybrid density functional theory) of the surface chemistry to probe the silicon chemistry in the CVD process. We show that while growth rates on the order of 35 µm/h can be achieved with a fluorinated chemistry, the deposition chemistry is very sensitive to the mass flows of the precursors and not as robust as the chlorinated CVD chemistry which routinely yields 100 µm/h over wide conditions. By using the position for the onset of epitaxial growth along the gas flow direction as a measurable, together with modeling, we conclude that SiF is the main Si growth species with SiHF as a minor Si species contributing to growth.

  • 7.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    A Quantum Chemical Exploration of SiC Chemical Vapor Deposition2017Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    SiC is a wide bandgap semiconductor with many attractive properties. It hasattracted particular attentions in the areas of power and sensor devices as wellas biomedical and biosensor applications. This is owing to its properties suchas large bandgap, high breakdown electric field, high thermal conductivitiesand chemically robustness. Typically, SiC homoepitaxial layers are grownusing the chemical vapor deposition (CVD) technique. Experimental studiesof SiC CVD have been limited to post-process measuring of the layer ratherthan in situ measurements. In most cases, the observations are presented interms of input conditions rather than in terms of the unknown growth conditionnear the surface. This makes it difficult to really understand the underlyingmechanism of what causes the features observed experimentally. Withhelp of computational methods such as computational fluid dynamic (CFD)we can now explore various variables that are usually not possible to measure.CFD modeling of SiC CVD, however, requires inputs such as thermochemicalproperties and chemical reactions, which in many cases are not known. In thisthesis, we use quantum chemical calculations to provide the missing detailscomplementary to CFD modeling.

    We first determine the thermochemical properties of the halides and halohydridesof Si and C species, SiHnXm and CHnXm, for X being F, Cl and Brwhich were shown to be reliable compared to the available experimentaland/or theoretical data. In the study of gas-phase kinetics, we combine ab initiomethods and DFTs with conventional transition state theory to derive kineticparameters for gas phase reactions related to Si-H-X species. Lastly, westudy surface adsorptions related to SiC-CVD such as adsorptions of small CHand Si-H-X species, and in the case of C-H adsorption, the study was extendedto include subsequent surface reactions where stable surface productsmay be formed.

    List of papers
    1. Shortcomings of CVD modeling of SiC today
    Open this publication in new window or tab >>Shortcomings of CVD modeling of SiC today
    Show others...
    2013 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 132, no 11, p. 1398-Article in journal (Refereed) Published
    Abstract [en]

    The active, epitaxial layers of silicon carbide (SiC) devices are grown by chemical vapor deposition (CVD), at temperatures above 1,600 °C, using silane and light hydrocarbons as precursors, diluted in hydrogen. A better understanding of the epitaxial growth process of SiC by CVD is crucial to improve CVD tools and optimize growth conditions. Through computational fluid dynamic (CFD) simulations, the process may be studied in great detail, giving insight to both flow characteristics, temperature gradients and distributions, and gas mixture composition and species concentrations throughout the whole CVD reactor. In this paper, some of the important parts where improvements are very much needed for accurate CFD simulations of the SiC CVD process to be accomplished are pointed out. First, the thermochemical properties of 30 species that are thought to be part of the gas-phase chemistry in the SiC CVD process are calculated by means of quantum-chemical computations based on ab initio theory and density functional theory. It is shown that completely different results are obtained in the CFD simulations, depending on which data are used for some molecules, and that this may lead to erroneous conclusions of the importance of certain species. Second, three different models for the gas-phase chemistry are compared, using three different hydrocarbon precursors. It is shown that the predicted gas-phase composition varies largely, depending on which model is used. Third, the surface reactions leading to the actual deposition are discussed. We suggest that hydrocarbon molecules in fact have a much higher surface reactivity with the SiC surface than previously accepted values.

    Place, publisher, year, edition, pages
    Springer Berlin/Heidelberg, 2013
    Keywords
    Silicon carbide, Chemical vapor deposition, Computational fluid dynamics, Thermochemical data, Gas-phase reactions, Surface reactions
    National Category
    Physical Chemistry Materials Chemistry
    Identifiers
    urn:nbn:se:liu:diva-103136 (URN)10.1007/s00214-013-1398-9 (DOI)000325107800001 ()
    Funder
    Swedish Foundation for Strategic Research , SM11-0051Swedish Foundation for Strategic Research , EM11-0034
    Available from: 2014-01-13 Created: 2014-01-13 Last updated: 2018-09-14
    2. Thermochemical Properties of Halides and Halohydrides of Silicon and Carbon
    Open this publication in new window or tab >>Thermochemical Properties of Halides and Halohydrides of Silicon and Carbon
    Show others...
    2016 (English)In: ECS Journal of Solid State Science and Technology, ISSN 2162-8769, E-ISSN 2162-8777, Vol. 5, no 2, p. P27-P35Article in journal (Refereed) Published
    Abstract [en]

    Atomization energies, enthalpies of formation, entropies as well as heat capacities of the SiHnXm and CHnXm systems, with X being F, Cl and Br, have been studied using quantum chemical calculations. The Gaussian-4 theory (G4) and Weizman-1 theory as modified by Barnes et al. 2009 (W1RO) have been applied in the calculations of the electronic, zero point and thermal energies. The effects of low-lying electronically excited states due to spin orbit coupling were included for all atoms and diatomic species by mean of the electronic partition functions derived from the experimental or computational energy splittings. The atomization energies, enthalpies of formation, entropies and heat capacities derived from both methods were observed to be reliable. The thermochemical properties in the temperature range of 298-2500 K are provided in the form of 7-coefficient NASA polynomials. (C) The Author(s) 2015. Published by ECS. All rights reserved.

    Place, publisher, year, edition, pages
    ELECTROCHEMICAL SOC INC, 2016
    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:liu:diva-124117 (URN)10.1149/2.0081602jss (DOI)000365748800023 ()
    Note

    Funding Agencies|Swedish Foundation for Strategic Research

    Available from: 2016-01-22 Created: 2016-01-19 Last updated: 2017-11-30
  • 8.
    Sukkaew, Pitsiri
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Ab Initio Study of Growth Mechanism of 4H-SiC: Adsorption and Surface Reaction of C2H2, C2H4, CH4, and CH32017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 2, p. 1249-1256Article in journal (Refereed)
    Abstract [en]

    Silicon carbide is a semiconductor material with ideal properties for high-temperature and high-power applications. The epitaxial layer fabrication Is usually performed using chemical vapor deposition (CVD) under a hydrogen rich atmosphere and high temperature. At such conditions the surface of the growing layer is expected to be passivatecl,by the abundantly present hydrogen. In this work, we use quantum chemical density functional theory (B3LYP and M06-2X) and transition state theory to study surface reactions related to the deposition of carbon on the (0001) surface of 4H-SiC. We show that it is unlikely for an adsorption to occur on a passivated, site unless the hydrogen termination is removed. We propose that unterminated sites can be effectively created during the CVD by an abstraction process. We provide details of the adsorption process of active carbon species, namely CH3, CH4, C2H2, and C2H4 gases, and their subsequent surface reactions such as desorption, abstraction of neighboring surface, hydrogens and dinner formation. The reaction rates and sticking coefficients are provided for the temperature range of 298-2500 K. Finally, entire reaction paths from adsorptions to stable surface products are presented and discussed.

  • 9.
    Sukkaew, Pitsiri
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Growth Mechanism of SiC CVD: Surface Etching by H-2, H Atoms, and HCl2018In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 122, no 9, p. 2503-2512Article in journal (Refereed)
    Abstract [en]

    Silicon carbide is a wide bandgap semiconductor with unique characteristics suitable for high temperature and high power applications. Fabrication of SiC epitaxial layers is usually performed using chemical vapor deposition (CVD). In this work, we use quantum chemical density functional theory (B3LYP and M06-2X) and transition state theory to study etching reactions occurring on the surface of SiC during CVD in order to combine etching effects to the surface kinetic model for SiC CVD. H-2, H atoms and HCl gases are chosen in the study as the most likely etchants responsible for surface etching. We consider etchings of four surface sites, namely CH3(ads), SiH3CH2(ads), SiH2(CH2)(2)(ads), and SiH(CH2)(3)(ads), which represent four subsequent snapshots of the surface as the growth proceeds. We find that H atoms are the most effective etchant on CH3(ads) and SiH3CH2(ads), which represent the first and second steps of the growth. HCl and H-2 are shown to be much less effective than H atoms and produce the etching rate constants which are, similar to 10(4) and similar to 10(7) times slower. In comparison to CH3(ads), SiH3CH2(ads) is shown to be less stable and more susceptible to etchings. Unlike the first and second steps of the growth, the third and fourth steps (i.e., SiH2(CH2)(2)(ads) and SiH(CH2)(3)(ads)) are stable and much less susceptible to any of the three etchants considered. This implies that the growth species become more stable via forming Si-C bonds with another surface species. The formation of a larger surface cluster thus helps stabilizing the growth against etchings.

  • 10.
    Sukkaew, Pitsiri
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Kalered, Emil
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Growth Mechanism of SiC Chemical Vapor Deposition: Adsorption and Surface Reactions of Active Si Species2018In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 1, p. 648-661Article in journal (Refereed)
    Abstract [en]

    Silicon carbide is a wide bandgap semiconductor ideally suitable for high temperature and high power applications. An active SiC layer is usually fabricated using halide-assisted chemical vapor deposition (CVD). In this work, we use quantum chemical density functional theory (B3LYP and M06-2X) and transition state theory to study adsorptions of active Si species in the CVD process on both the Si face and the C face of 4H-SiC. We show that adsorptions of SiCl, SiCl2, SiHCl, SiH, and SiH2 on the Si face likely occur on a methylene site, CH2(ads), but the processes are thermodynamically less favorable than their reverse or desorptions. Nevertheless, the adsorbed products become stabilized with the help of subsequent surface reactions to form a larger cluster. These cluster formation reactions happen with rates that are fast enough to compete with the desorption processes. On the C face, the adsorptions likely occur on a surface site terminated by a dangling bond, *(ads), and produce the products which are thermodynamically stable. Lastly, we present the Gibbs free energies of adsorptions of Si atoms, SiX, SiX2, and SiHX, for X being F and Br. Adsorptions of Si atoms are shown to be the most thermodynamically favorable among all the species in the study. Among the halide-containing species, the Gibbs free energies (ARG) from smallest to largest are observed in the adsorptions of SiX, SiHX, and SiX2, for X being the halides. The results in this study suggest that the major Si contributors in the SiC CVD process are Si atoms, SiX (for X being the halide) and SiH.

  • 11.
    Sukkaew, Pitsiri
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Revisiting the Thermochemical Database of Si-C-H System Related to SiC CVD Modeling2014In: SILICON CARBIDE AND RELATED MATERIALS 2013, PTS 1 AND 2, Trans Tech Publications , 2014, Vol. 778-780, p. 175-178Conference paper (Refereed)
    Abstract [en]

    Chemical vapor deposition of silicon carbide (SiC-CVD) is a complex process involving a Si-C-H system wherein a large number of reaction steps occur. To simulate such a system requires knowledge of thermochemical and transport properties of all the species involved in the process. The accuracy of this information consequently becomes a crucial factor toward the correctness of the outcome prediction. In this work, the thermochemical data for several important growth species for SiC CVD using the SiH4/CxHy/H-2 system has been calculated. For the most part an excellent agreement is seen with previously reported data, however for the organosilicons a larger deviation is detected and in particular for the CH3SiH2SiH species which shows a stark deviation from the CHEMKIN database. Impacts of the improved database on SiC CVD modeling are presented in computational fluid dynamics calculations, manifesting the significance of an accurate database.

  • 12.
    Sukkaew, Pitsiri
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Ojamäe, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, Faculty of Science & Engineering.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
    Thermochemical Properties of Halides and Halohydrides of Silicon and Carbon2016In: ECS Journal of Solid State Science and Technology, ISSN 2162-8769, E-ISSN 2162-8777, Vol. 5, no 2, p. P27-P35Article in journal (Refereed)
    Abstract [en]

    Atomization energies, enthalpies of formation, entropies as well as heat capacities of the SiHnXm and CHnXm systems, with X being F, Cl and Br, have been studied using quantum chemical calculations. The Gaussian-4 theory (G4) and Weizman-1 theory as modified by Barnes et al. 2009 (W1RO) have been applied in the calculations of the electronic, zero point and thermal energies. The effects of low-lying electronically excited states due to spin orbit coupling were included for all atoms and diatomic species by mean of the electronic partition functions derived from the experimental or computational energy splittings. The atomization energies, enthalpies of formation, entropies and heat capacities derived from both methods were observed to be reliable. The thermochemical properties in the temperature range of 298-2500 K are provided in the form of 7-coefficient NASA polynomials. (C) The Author(s) 2015. Published by ECS. All rights reserved.

  • 13.
    Yazdanfar, Milan
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Pedersen, Henrik
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.
    Sukkaew, Pitsiri
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Ivanov, Ivan Gueorguiev
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Danielsson, Örjan
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Kordina, Olle
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    Janzén, Erik
    Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
    On the use of methane as a carbon precursor in Chemical Vapor Deposition of silicon carbide2014In: Journal of Crystal Growth, ISSN 0022-0248, E-ISSN 1873-5002, Vol. 390, p. 24-29Article in journal (Refereed)
    Abstract [en]

    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.

1 - 13 of 13
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