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dc.contributor.authorGan, Liyong
dc.contributor.authorZhang, Qingyun
dc.contributor.authorZhao, Yu-Jun
dc.contributor.authorCheng, Yingchun
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-11-03T06:37:59Z
dc.date.available2014-11-03T06:37:59Z
dc.date.issued2014-10-21
dc.identifier.citationGan, L.-Y., Zhang, Q., Zhao, Y.-J., Cheng, Y., & Schwingenschlögl, U. (2014). Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te). Sci. Rep., 4. doi: 10.1038/srep06691
dc.identifier.issn2045-2322
dc.identifier.pmid25331363
dc.identifier.doi10.1038/srep06691
dc.identifier.urihttp://hdl.handle.net/10754/333556
dc.description.abstractA combination of density functional theory, an empirical model, and Monte Carlo simulations is used to shed light on the evolution of the atomic distribution in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te) as a function of the W concentration and temperature. Both random and ordered phases are discovered and the origin of the phase transitions is clarified. While the empirical model predicts at x = 1/3 and 2/3 ordered alloys, Monte Carlo simulations suggest that they only exist at low temperature due to a small energetic preference of Mo-X-W over Mo-X-Mo and W-X-W interactions, explaining the experimental observation of random alloy Mo1−xWxS2. Negative formation energies point to a high miscibility. Tunability of the band edges and band gaps by alteration of the W concentration gives rise to a broad range of applications.
dc.description.sponsorshipThis work was supported by a KAUST CRG grant and computational resources were provided by KAUST HPC. Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
dc.language.isoen
dc.publisherNature Publishing Group
dc.relation.urlhttp://www.nature.com/doifinder/10.1038/srep06691
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subjectMaterials science
dc.subjectPhysics
dc.subjectNanoscience and technology
dc.titleOrder-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te)
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalScientific Reports
dc.eprint.versionPre-print
dc.contributor.institutionDepartment of Physics, South China University of Technology, Guangzhou 510640, People's Republic of China
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personZhang, Qingyun
kaust.personCheng, Yingchun
kaust.personGan, Liyong
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T13:20:53Z


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