Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/65560
PIRA download icon_1.1View/Download Full Text
DC FieldValueLanguage
dc.contributorDepartment of Applied Physics-
dc.creatorOnofrio, N-
dc.creatorGuzman, D-
dc.creatorStrachan, A-
dc.date.accessioned2017-05-22T02:08:51Z-
dc.date.available2017-05-22T02:08:51Z-
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10397/65560-
dc.language.isoenen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rights© 2016 Author(s).en_US
dc.rightsThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in N. Onofrio, D. Guzman and A. Strachan, J. Chem. Phys. 145, 194702 (2016) and may be found at https://dx.doi.org/10.1063/1.4967808en_US
dc.titleThe dynamics of copper intercalated molybdenum ditellurideen_US
dc.typeJournal/Magazine Articleen_US
dc.identifier.volume145-
dc.identifier.issue19-
dc.identifier.doi10.1063/1.4967808-
dcterms.abstractLayered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties, and interaction with metals are needed in order to accelerate their incorporation into commercial products. Interatomic potentials enable large-scale atomistic simulations connecting first principle methods and devices. We present a ReaxFF reactive force field to describe molybdenum ditelluride and its interactions with copper. We optimized the force field parameters to describe the energetics, atomic charges, and mechanical properties of (i) layered MoTe2, Mo, and Cu in various phases, (ii) the intercalation of Cu atoms and small clusters within the van der Waals gap of MoTe2, and (iii) bond dissociation curves. The training set consists of an extensive set of first principles calculations computed using density functional theory (DFT). We validate the force field via the prediction of the adhesion of a single layer MoTe2 on a Cu(111) surface and find good agreement with DFT results not used in the training set. We characterized the mobility of the Cu ions intercalated into MoTe2 under the presence of an external electric field via finite temperature molecular dynamics simulations. The results show a significant increase in drift velocity for electric fields of approximately 0.4 V/Å and that mobility increases with Cu ion concentration.-
dcterms.accessRightsopen accessen_US
dcterms.bibliographicCitationJournal of chemical physics, 2016, v. 145, no. 19, 194702, p. 194702-1-194702-10-
dcterms.isPartOfJournal of chemical physics-
dcterms.issued2016-
dc.identifier.isiWOS:000388956900031-
dc.identifier.scopus2-s2.0-84997017310-
dc.identifier.ros2016002584-
dc.identifier.eissn1089-7690-
dc.identifier.artn194702-
dc.identifier.rosgroupid2016002528-
dc.description.ros2016-2017 > Academic research: refereed > Publication in refereed journal-
dc.description.validate201804_a bcma-
dc.description.oaVersion of Recorden_US
dc.identifier.FolderNumberOA_IR/PIRAen_US
dc.description.pubStatusPublisheden_US
Appears in Collections:Journal/Magazine Article
Files in This Item:
File Description SizeFormat 
Onofrio_Copper_Intercalated_Molybdenum.pdf2.01 MBAdobe PDFView/Open
Open Access Information
Status open access
File Version Version of Record
Access
View full-text via PolyU eLinks SFX Query
Show simple item record

Page views

101
Last Week
0
Last month
Citations as of Mar 24, 2024

Downloads

153
Citations as of Mar 24, 2024

SCOPUSTM   
Citations

8
Last Week
0
Last month
Citations as of Mar 28, 2024

WEB OF SCIENCETM
Citations

8
Last Week
0
Last month
Citations as of Mar 28, 2024

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.