Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te)

Handle URI:
http://hdl.handle.net/10754/333556
Title:
Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te)
Authors:
Gan, Liyong; Zhang, Qingyun; Zhao, Yu-Jun; Cheng, Yingchun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
A 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Gan, 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
Publisher:
Nature Publishing Group
Journal:
Scientific Reports
Issue Date:
21-Oct-2014
DOI:
10.1038/srep06691
Type:
Article
ISSN:
2045-2322
Sponsors:
This 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).
Additional Links:
http://www.nature.com/doifinder/10.1038/srep06691
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorGan, Liyongen
dc.contributor.authorZhang, Qingyunen
dc.contributor.authorZhao, Yu-Junen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-11-03T06:37:59Z-
dc.date.available2014-11-03T06:37:59Z-
dc.date.issued2014-10-21en
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/srep06691en
dc.identifier.issn2045-2322en
dc.identifier.doi10.1038/srep06691en
dc.identifier.urihttp://hdl.handle.net/10754/333556en
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.en
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).en
dc.language.isoenen
dc.publisherNature Publishing Groupen
dc.relation.urlhttp://www.nature.com/doifinder/10.1038/srep06691en
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectMaterials scienceen
dc.subjectPhysicsen
dc.subjectNanoscience and technologyen
dc.titleOrder-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo1−xWxX2 (X = S, Se, and Te)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.eprint.versionPre-printen
dc.contributor.institutionDepartment of Physics, South China University of Technology, Guangzhou 510640, People's Republic of Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorZhang, Qingyunen
kaust.authorCheng, Yingchunen
kaust.authorGan, Liyongen
kaust.authorSchwingenschlögl, Udoen
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