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

• 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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

TEKNIK OCH TEKNOLOGIER  -- Maskinteknik -- Tribologi (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Mechanical Engineering -- Tribology (hsv//eng)

Nyckelord

Materialvetenskap

Materials Science

Kemi med inriktning mot oorganisk kemi

Chemistry with specialization in Inorganic Chemistry

Materiefysik

Physics of Matter

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