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Publicação:
Sn3O4 exfoliation process investigated by density functional theory and modern scotch-tape experiment

dc.contributor.authorFreire, Rafael L. H. [UNESP]
dc.contributor.authorMasteghin, Mateus G. [UNESP]
dc.contributor.authorDa Silva, Juarez L. F.
dc.contributor.authorOrlandi, Marcelo O. [UNESP]
dc.contributor.institutionBeijing Computat Sci Res Ctr
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniv Surrey
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2020-12-10T19:41:41Z
dc.date.available2020-12-10T19:41:41Z
dc.date.issued2019-12-01
dc.description.abstractVan der Waals (vdW) layered materials have been receiving a great deal of attention, especially after the scotch-tape experiment using graphite and the unique properties of graphene. Sn3O4, which also presents a layered structure, has been widely employed in a variety of technologies, but without further understanding of its bulk properties. For the first time, a modern Scotch-tape nanomanipulation experiment carried on a Dual Beam Microscope is combined with Density Functional Theory to investigate the Sn3O4 bulk properties. Theoretically, we have shown that the interaction energy between Sn3O4 layers are in the same order of graphene layers (21 meV angstrom(-2)), indicating its vdW interaction nature, whereas for SnO is slightly stronger (26 meV angstrom(-2)). Then, the Dual Beam Microscope nanomanipulation of the Sn3O4 nanobelts revealed the weak layer-layer interactions along their stacking direction (plane (010)). Comparatively, when probing SnO and SnO2 nanobelts, no exfoliation could be seen. The study of Sn3O4 electronic structure properties also presents the important role of the interfacial region to the valence and conduction band and, consequently, to the material band-gap. The outcome of this study will help improving some applications, e.g., knowing the total and local density of states can help understanding surface band bending following gases adsorption. To the best of our knowledge, this is the first study to show, combining experimental and theoretical techniques, Sn3O4 as a promising 2D material.en
dc.description.affiliationBeijing Computat Sci Res Ctr, Beijing 100193, Peoples R China
dc.description.affiliationSao Paulo State Univ, Inst Chem, Dept Phys Chem, BR-14800060 Araraquara, SP, Brazil
dc.description.affiliationUniv Surrey, Adv Technol Inst, Guildford GU2 7XH, Surrey, England
dc.description.affiliationUniv Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUnespSao Paulo State Univ, Inst Chem, Dept Phys Chem, BR-14800060 Araraquara, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipShell
dc.description.sponsorshipANP (Brazil's National Oil, Natural Gas and Biofuels Agency) through the R&D levy regulation
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdFAPESP: 2017/11631-2
dc.description.sponsorshipIdFAPESP: 2017/26219-0
dc.description.sponsorshipIdCNPq: 443138/2016-8
dc.description.sponsorshipIdCNPq: 303542/2015-2
dc.format.extent7
dc.identifierhttp://dx.doi.org/10.1016/j.commatsci.2019.109160
dc.identifier.citationComputational Materials Science. Amsterdam: Elsevier, v. 170, 7 p., 2019.
dc.identifier.doi10.1016/j.commatsci.2019.109160
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11449/196345
dc.identifier.wosWOS:000498062100022
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofComputational Materials Science
dc.sourceWeb of Science
dc.subjectSemiconductors
dc.subjectSn3O4
dc.subjectdensity functional theory
dc.subjectAb initio simulations
dc.subjectFIB
dc.titleSn3O4 exfoliation process investigated by density functional theory and modern scotch-tape experimenten
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
unesp.author.orcid0000-0003-0645-8760[3]
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentFísico-Química - IQARpt

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