Title
Mechanical and thermal properties of <tex>$h-MX_{2}$</tex> (M = Cr, Mo, W; X = O, S, Se, Te) monolayers : a comparative study
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. :American Institute of Physics ,
Subject
Physics
Source (journal)
Applied physics letters / American Institute of Physics. - New York, N.Y., 1962, currens
Volume/pages
104(2014) :20 , 4 p.
ISSN
0003-6951
1077-3118
0003-6951
Article Reference
203110
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
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