Mechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative study

Cakir D., Peeters F. M., SEVİK C.

APPLIED PHYSICS LETTERS, cilt.104, sa.20, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 104 Sayı: 20
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1063/1.4879543
  • Dergi Adı: APPLIED PHYSICS LETTERS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anadolu Üniversitesi Adresli: Evet

Özet

Using density functional theory, we obtain the mechanical and thermal properties of MX2 monolayers (where M = Cr, Mo, W and X = O, S, Se, Te). The C-centered phonon frequencies (i.e., A(1), A(2)'', E ', and E ''), relative frequency values of A(1), and E ' modes, and mechanical properties (i.e., elastic constants, Young modulus, and Poisson's ratio) display a strong dependence on the type of metal and chalcogenide atoms. In each chalcogenide (metal) group, transition-metal dichalcogenides (TMDCs) with W (O) atom are found to be much stiffer. Consistent with their stability, the thermal expansion of lattice constants for TMDCs with O (Te) is much slower (faster). Furthermore, in a heterostructure of these materials, the difference of the thermal expansion of lattice constants between the individual components becomes quite tiny over the whole temperature range. The calculated mechanical and thermal properties show that TMDCs are promising materials for heterostructures. (C) 2014 AIP Publishing LLC.