Formation of 2D transition metal dichalcogenides on TiC1-xAx surfaces (A=S, Se, Te): A theoretical study
2014 (English)In: Journal of Materials Research, ISSN 0884-2914, Vol. 29, no 2, 207-214 p.Article in journal (Refereed) Published
Using first principle density functional calculations, we study the formation of 2D transition metaldichalcogenides (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 ofthis matrix in the reaction. We propose that TiC1-xTex and TiC1-xSex are the favorable sources fordichalcogenide 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.
Place, publisher, year, edition, pages
2014. Vol. 29, no 2, 207-214 p.
Condensed Matter Physics Inorganic Chemistry Materials Chemistry Tribology
Research subject Materials Science; Chemistry with specialization in Inorganic Chemistry; Physics of Matter
IdentifiersURN: urn:nbn:se:uu:diva-213666DOI: 10.1557/jmr.2013.350ISI: 000332933800005OAI: oai:DiVA.org:uu-213666DiVA: diva2:683084
FunderSwedish Foundation for Strategic Research Swedish Research CouncileSSENCE - An eScience CollaborationKnut and Alice Wallenberg FoundationEU, European Research Council, 247062-ASD