Adsorption and Diffusion of Lithium on Monolayer Transition Metal Dichalcogenides (MoS2(1-x)Se2x) Alloys

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.authoridErsan, Fatih/0000-0003-0049-105X
dc.authoridakturk, ethem/0000-0002-1615-7841
dc.contributor.authorErsan, Fatih
dc.contributor.authorGokoglu, Gokhan
dc.contributor.authorAkturk, Ethem
dc.date.accessioned2024-09-29T16:00:59Z
dc.date.available2024-09-29T16:00:59Z
dc.date.issued2015
dc.departmentKarabük Üniversitesien_US
dc.description.abstractOn the basis of first-principles plane-wave calculations, we examine the adsorption and diffusion of lithium on the hexagonal MoS2(1-x)Se2x monolayers with variation of x for 0.00, 0.33, 0.50, 0:66, and 1.00. We find that the lowest energy adsorption positions of Li adatom is at the top site of Mo atom in both MoS2 and MoSe2 monolayers, while Li moves through the Mo-S bond for MoS2(1-x)Se2x. While bare MoS2(1-x)Se2x compounds are nonmagnetic semiconductor and its energy band gap varies with x, they can be metallized by Li adsorption. NEB calculation results show that their energy barriers make them suitable for using in electrode materials. The lithium adsorption energy is sensitive to the external strain, when we elongate the lattice constants, the adsorption energy decreases quickly. We also examine the penetration energy barrier for single lithium atom to pass through the MoS2(1-x)Se2x monolayers; this barrier is, decreasing from similar to 2.5 eV to similar to 1.3 eV with increasing selenium concentration.en_US
dc.identifier.doi10.1021/acs.jpcc.5b09034
dc.identifier.endpage28653en_US
dc.identifier.issn1932-7447
dc.identifier.issue51en_US
dc.identifier.scopus2-s2.0-84952895881en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage28648en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.5b09034
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5475
dc.identifier.volume119en_US
dc.identifier.wosWOS:000367561700046en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal of Physical Chemistry Cen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMos2en_US
dc.subjectGrapheneen_US
dc.subjectStorageen_US
dc.subject1st-Principlesen_US
dc.subjectLien_US
dc.subjectCompositesen_US
dc.subjectDefectsen_US
dc.subjectPointsen_US
dc.subjectStrainen_US
dc.titleAdsorption and Diffusion of Lithium on Monolayer Transition Metal Dichalcogenides (MoS2(1-x)Se2x) Alloysen_US
dc.typeArticleen_US

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