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Interface and interaction of graphene layers on SiC(0001 @#x0305;) covered with TiC(111) intercalation


It is important to understand the interface and interaction among the graphene layer, TiC(111) interlayer, and SiC(0001 @#x0305;) substrates in epitaxial growth of graphene on SiC substrates. In this study, the fully relaxed interfaces comprising up to 3-layer TiC(111) coatings on the SiC(0001 @#x0305;) as well as graphene layers interactions with these TiC(111)/SiC(0001 @#x0305;) were systematically studied by the DFT-D2 method. The results showed that the two layers TiC(111) coating with the C/C-terminated interfaces were thermodynamically more favorable than the one and three layers TiC(111) on the SiC(0001 @#x0305;). Furthermore, the bonding of Ti-hollow-site stacked interfaces would be the stronger link than that of the Ti-Fcc-site stacked interfaces. However, the formation of the C/Ti/C and Ti/C interfaces implied that the first upper carbon layer can be formed on TiC(111)/SiC(0001 @#x0305;) by the decomposition of weaker Ti-C and C-Si interfacial bonds. When growing graphene layers on these TiC(111)/SiC(0001 @#x0305;) substrates, the results showed that the interaction energy depended not only on the thickness of the TiC(111) interlayer, but also on the number of graphene layers. Bilayer graphene on the two layer thick TiC(111)/SiC(0001 @#x0305;) was thermodynamically more favorable than monolayer or trilayer graphene on these TiC(111)/SiC(0001 @#x0305;) substrates. The adsorption energies of graphene bottom layers with the TiC(111)/SiC(0001 @#x0305;) substrates increased with the decrease of the interface vertical distance. The interaction energies among bottom, second and third layers of graphene on the TiC(111)/SiC(0001 @#x0305;) were significantly higher than that of freestanding graphene layers. All of these findings provided insight into the growth of epitaxial graphene on TiC(111)/SiC(0001 @#x0305;) substrates and the design of graphene/TiC/SiC-based electronic devices.

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Publication details

The article was received on 02 Jul 2017, accepted on 12 Sep 2017 and first published on 12 Sep 2017

Article type: Paper
DOI: 10.1039/C7CP04443G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Interface and interaction of graphene layers on SiC(0001 @#x0305;) covered with TiC(111) intercalation

    L. Wang, Q. Wang, J. Huang, W. Li, G. Chen and Y. Yang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP04443G

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