Article contents
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
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
- Copyright
- Copyright © Materials Research Society 2013
References
REFERENCES
- 2
- Cited by