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Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-7171-5383
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-5341-2637
2013 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 132, no 12Article in journal (Refereed) Published
Abstract [en]

The effect chlorine addition to the gas mixture has on the surface chemistry in the chemical vapour deposition (CVD) process for silicon carbide (SiC) epitaxial layers is studied by quantum-chemical calculations of the adsorption and diffusion of SiH2 and SiCl2 on the (000-1) 4H–SiC surface. SiH2 was found to bind more strongly to the surface than SiCl2 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 SiCl2 molecule has a somewhat lower energy barrier for diffusion. SiCl2 is found to require a higher activation energy for desorption once chemisorbed, compared to the SiH2 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.

Place, publisher, year, edition, pages
Springer Verlag (Germany) , 2013. Vol. 132, no 12
Keyword [en]
Quantum-chemical calculations, Density functional theory (DFT), B3LYP, Chemical vapour deposition (CVD), Silicon carbide (SiC), SiCl2, SiH2, Surface reactions, Adsorption, Reaction path, Activation energy, Diffusion, Hydrogen termination
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-100478DOI: 10.1007/s00214-013-1403-3ISI: 000325724400001OAI: oai:DiVA.org:liu-100478DiVA: diva2:662977
Available from: 2013-11-08 Created: 2013-11-08 Last updated: 2017-12-06Bibliographically approved

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Kalered, EmilPedersen, HenrikJanzén, ErikOjamäe, Lars
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