Publication
Title
Mechanical and thermal properties of (M = Cr, Mo, W; X = O, S, Se, Te) monolayers : a comparative study
Author
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.
Language
English
Source (journal)
Applied physics letters / American Institute of Physics. - New York, N.Y., 1962, currens
Publication
New York, N.Y. : American Institute of Physics, 2014
ISSN
0003-6951 [print]
1077-3118 [online]
Volume/pages
104:20(2014), 4 p.
Article Reference
203110
ISI
000337140800063
Medium
E-only publicatie
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 28.08.2014
Last edited 10.07.2017
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