3d transition metal coordination on monolayer MoS2: a facile doping method to functionalize surfaces

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dc.contributor.authorLiu H.
dc.contributor.authorSilva W.C.
dc.contributor.authorSantana Goncalves de Souza L.
dc.contributor.authorVeiga A.G.
dc.contributor.authorSeixas L.
dc.contributor.authorFujisawa K.
dc.contributor.authorKahn E.
dc.contributor.authorZhang T.
dc.contributor.authorZhang F.
dc.contributor.authorYu Z.
dc.contributor.authorThompson K.
dc.contributor.authorLei Y.
dc.contributor.authorde Matos C.J.S.
dc.contributor.authorRocco M.L.M.
dc.contributor.authorTerrones M.
dc.contributor.authorGrasseschi D.
dc.date.accessioned2024-03-12T19:14:46Z
dc.date.available2024-03-12T19:14:46Z
dc.date.issued2022
dc.description.abstract© 2022 The Royal Society of Chemistry.Two-dimensional materials (2DM) have attracted much interest due to their distinct optical, electronic, and catalytic properties. These properties can be tuned by a range of methods including substitutional doping and, as recently demonstrated, by surface functionalization with single atoms, thus increasing the 2DM portfolio. We theoretically and experimentally describe the coordination reaction between MoS2 monolayers and 3d transition metals (TMs), exploring their nature and MoS2-TM interactions. Density functional theory calculations, X-ray photoelectron spectroscopy (XPS), and photoluminescence (PL) spectroscopy point to the formation of MoS2-TM coordination complexes, where the adsorption energy for 3d TMs resembles the crystal-field (CF) stabilization energy for weak-field complexes. Pearson's theory for hard-soft acid-base and ligand-field theory were used to discuss the periodic trends of 3d TM coordination on MoS2 monolayer surfaces. We found that softer acids with higher ligand field stabilization energy, such as Ni2+, tend to form bonds with more covalent character with MoS2, which can be considered a soft base. On the other hand, harder acids, such as Cr3+, tend to form more ionic bonds. Additionally, we studied the trends in charge transfer and doping observed from XPS and PL results, where metals like Ni led to n-type doping. In contrast, Cu functionalization results in p-type doping. Therefore, the formation of coordination complexes on TMD's surface is a potentially effective way to control and understand the nature of single-atom functionalization of TMD monolayers without relying on or creating new defects.
dc.description.firstpage10801
dc.description.issuenumber30
dc.description.lastpage10815
dc.description.volume14
dc.identifier.doi10.1039/d2nr01132h
dc.identifier.issn2040-3372
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/34351
dc.relation.ispartofNanoscale
dc.rightsAcesso Restrito
dc.title3d transition metal coordination on monolayer MoS2: a facile doping method to functionalize surfaces
dc.typeArtigo
local.scopus.citations10
local.scopus.eid2-s2.0-85132905994
local.scopus.subject3d transition metals
local.scopus.subjectCatalytic properties
local.scopus.subjectDoping methods
local.scopus.subjectFunctionalizations
local.scopus.subjectMetal coordination
local.scopus.subjectOptical electronics
local.scopus.subjectProperty
local.scopus.subjectSingle-atoms
local.scopus.subjectSurface Functionalization
local.scopus.subjectTwo-dimensional materials
local.scopus.updated2024-12-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85132905994&origin=inward
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