A Kinetic Monte Carlo Simulation Method of Van Der Waals Epitaxy for Atomistic Nucleation-Growth Processes of Transition Metal Dichalcogenides

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dc.contributor.ORCID0000-0003-4771-3633 (Nie, Y)en_US
dc.contributor.authorNie, Yifanen_US
dc.contributor.authorLiang, Chaopingen_US
dc.contributor.authorCha, Pil-Ryungen_US
dc.contributor.authorColombo, Luigien_US
dc.contributor.authorWallace, Robert M.en_US
dc.contributor.authorCho, Kyeongjaeen_US
dc.contributor.utdAuthorNie, Yifanen_US
dc.contributor.utdAuthorLiang, Chaopingen_US
dc.contributor.utdAuthorCha, Pil-Ryungen_US
dc.contributor.utdAuthorWallace, Robert M.en_US
dc.contributor.utdAuthorCho, Kyeongjaeen_US
dc.date.accessioned2018-08-31T14:58:49Z
dc.date.available2018-08-31T14:58:49Z
dc.date.created2017-06-07en_US
dc.date.issued2018-08-31
dc.description.abstractControlled growth of crystalline solids is critical for device applications, and atomistic modeling methods have been developed for bulk crystalline solids. Kinetic Monte Carlo (KMC) simulation method provides detailed atomic scale processes during a solid growth over realistic time scales, but its application to the growth modeling of van der Waals (vdW) heterostructures has not yet been developed. Specifically, the growth of single-layered transition metal dichalcogenides (TMDs) is currently facing tremendous challenges, and a detailed understanding based on KMC simulations would provide critical guidance to enable controlled growth of vdW heterostructures. In this work, a KMC simulation method is developed for the growth modeling on the vdW epitaxy of TMDs. The KMC method has introduced full material parameters for TMDs in bottom-up synthesis: metal and chalcogen adsorption/desorption/diffusion on substrate and grown TMD surface, TMD stacking sequence, chalcogen/metal ratio, flake edge diffusion and vacancy diffusion. The KMC processes result in multiple kinetic behaviors associated with various growth behaviors observed in experiments. Different phenomena observed during vdW epitaxy process are analysed in terms of complex competitions among multiple kinetic processes. The KMC method is used in the investigation and prediction of growth mechanisms, which provide qualitative suggestions to guide experimental study.en_US
dc.description.departmentErik Jonsson School of Engineering and Computer Scienceen_US
dc.description.sponsorshipNational Research Foundation of Korea by Creative Materials Discovery Program (2015M3D1A1068062). National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (MSIP) (2013K1A4A3055679).en_US
dc.identifier.bibliographicCitationNie, Yifan, Chaoping Liang, Pil-Ryung Cha, Luigi Colombo, et al. 2017. "A kinetic Monte Carlo simulation method of van der Waals epitaxy for atomistic nucleation-growth processes of transition metal dichalcogenides." Scientific Reports 7(1), doi:10.1038/s41598-017-02919-2en_US
dc.identifier.issn2045-2322en_US
dc.identifier.issue1en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/6038
dc.identifier.volume7en_US
dc.language.isoenen_US
dc.publisherNature Publishing Groupen_US
dc.relation.urihttp://dx.doi.org/10.1038/s41598-017-02919-2en_US
dc.rightsCC BY 4.0 (Attribution)en_US
dc.rights©2017 The Authorsen_US
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en_US
dc.source.journalScientific Reportsen_US
dc.subjectChemical vapor depositionen_US
dc.subjectMolecular beam epitaxyen_US
dc.subjectMolybdenum(IV) Sulfideen_US
dc.subjectMethod of steepest descent (Numerical analysis)en_US
dc.subjectGrapheneen_US
dc.subjectPhotoluminescenceen_US
dc.subjectVan der Waals forcesen_US
dc.subjectMonte Carlo methoden_US
dc.titleA Kinetic Monte Carlo Simulation Method of Van Der Waals Epitaxy for Atomistic Nucleation-Growth Processes of Transition Metal Dichalcogenidesen_US
dc.type.genrearticleen_US

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Cho, Kyeongjae
Wallace, Robert M.