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Formation of 2D transition metal dichalcogenides on TiC1−xAx surfaces (A = S, Se, Te): A theoretical study

Published online by Cambridge University Press:  13 December 2013

Krisztina Kádas ,
Jill Sundberg ,
Ulf Jansson  and
Olle Eriksson
Krisztina Kádas*
Affiliation:
Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, SE-751 20 Uppsala, Sweden; and Institute for Solid State Physics and Optics, Wigner Research Center for Physics, H-1525 Budapest, Hungary
Jill Sundberg
Affiliation:
Department of Chemistry, Ångström Laboratory, Uppsala University, 751 21 Uppsala, Sweden
Ulf Jansson
Affiliation:
Department of Chemistry, Ångström Laboratory, Uppsala University, 751 21 Uppsala, Sweden
Olle Eriksson
Affiliation:
Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, SE-751 20 Uppsala, Sweden
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

Using first principle density functional calculations, we study the formation of 2D transition metal dichalcogenides (TMDs) on TiC1−xAx, (A = S, Se, and Te) surfaces. We examine the structural misfits between chalcogen-containing TiC and different TMDs and demonstrate that the conditions for formation of TMDs are fulfilled in TiC1−xAx. We also demonstrate the influence of chalcogens on the cohesive properties and electronic structure of the carbides. We find that they react with W and form W-dichalcogenides. In the experimentally reported Ti–C–S nanocomposite coatings, the carbide grains are embedded in an amorphous carbon matrix. We discuss here the role of this matrix in the reaction. We propose that TiC1−xTex and TiC1−xSex are the favorable sources for dichalcogenide formation and suggest an alternative way to produce 2D materials in general. Furthermore, we argue that using Ti–C–Te or Ti–C–Se in nanocomposite coatings may be more advantageous for tribological applications than that of Ti–C–S.

Type
Articles
Information
Journal of Materials Research , Volume 29 , Issue 2 , 28 January 2014 , pp. 207 - 214
Copyright
Copyright © Materials Research Society 2013 

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