Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation

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dc.contributor.authorTromer R.M.
dc.contributor.authorPereira M.L.
dc.contributor.authorRibeiro L.A.
dc.contributor.authorGalvao D.S.
dc.date.accessioned2024-10-01T06:10:03Z
dc.date.available2024-10-01T06:10:03Z
dc.date.issued2024
dc.description.abstract© 2024A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC). Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and germanium MAC analogs. Typical unit cells contain more than 600 atoms. We also considered their corresponding nanotube structures. The cohesion energy values for MASi and MAGe are approximately 3.0 eV/atom lower than the energy ordering of silicene and germanene, respectively. Their electronic behavior varies from metallic to small band gap semiconductors. Since silicene, germanene, and MAC have already been experimentally realized, the corresponding MAC-like versions we propose are within our present synthetic capabilities.
dc.description.volume856
dc.identifier.doi10.1016/j.cplett.2024.141647
dc.identifier.issnNone
dc.identifier.urihttps://dspace.mackenzie.br/handle/10899/39460
dc.relation.ispartofChemical Physics Letters
dc.rightsAcesso Restrito
dc.subject.otherlanguageDensity functional theory (DFT)
dc.subject.otherlanguageElectronic properties
dc.subject.otherlanguageMonolayer amorphous carbon (MAC)
dc.subject.otherlanguageTwo-dimensional materials
dc.titleStructural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation
dc.typeArtigo
local.scopus.citations0
local.scopus.eid2-s2.0-85204901351
local.scopus.subjectAb initio density functionals
local.scopus.subjectDensity functional theory
local.scopus.subjectDensity-functional-theory
local.scopus.subjectGermanene
local.scopus.subjectGermaniums (Ge)
local.scopus.subjectMonolayer amorphous carbon
local.scopus.subjectProperty
local.scopus.subjectSilicene
local.scopus.subjectStructural and electronic properties
local.scopus.subjectTwo-dimensional materials
local.scopus.updated2025-04-01
local.scopus.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85204901351&origin=inward
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