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| Author | Çakir, D.; Peeters, F.M.; Sevik, C. | ||||
| Title | Mechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers : a comparative study | Type | A1 Journal article | ||
Year  |
2014 | Publication | Applied physics letters | Abbreviated Journal | Appl Phys Lett |
| Volume | 104 | Issue | 20 | Pages | 203110 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| 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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| Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
| Language | Wos | 000337140800063 | Publication Date | 2014-05-24 | |
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| ISSN | 0003-6951;1077-3118; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.411 | Times cited | 130 | Open Access | |
| Notes | ; Cem Sevik acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK-113F096) and Anadolu University (BAP-1306F261 and -1306F281) to this project. We would also like to thank the ULAKBIM High Performance and Grid Computing Center for a generous time allocation for our projects. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. Part of this work was supported by the Methusalem foundation of the Flemish Government. ; | Approved | Most recent IF: 3.411; 2014 IF: 3.302 | ||
| Call Number | UA @ lucian @ c:irua:118379 | Serial | 1974 | ||
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