Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation

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dc.contributor.authorMorales-Ferreiro, J. O.
dc.contributor.authorSilva-Oelker, Gerardo
dc.contributor.authorKumar, Chandra
dc.contributor.authorZambra, Carlos
dc.contributor.authorLiu, Zeyu
dc.contributor.authorDiaz-Droguett, Donovan E.
dc.contributor.authorCelentano, Diego
dc.date.accessioned2025-01-20T16:04:34Z
dc.date.available2025-01-20T16:04:34Z
dc.date.issued2024
dc.description.abstractWe performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied hydrogenated PG (h-PG), fluorinated PG (f-PG), and chlorinated PG (Cl-PG). We used the generalized gradient approximation (GGA) and the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in the DFT-based software VASP to capture electronic properties accurately. Our results indicate that hydrogenation and fluorination increased the indirect bandgap of PG from 3.05 eV to 4.97 eV and 4.81 eV, respectively, thereby effectively transforming PG from a semiconductor to an insulator. In contrast, we found that chlorination closed the bandgap, thus indicating the metallic behavior of Cl-PG. These results highlight the feasibility of tuning the electronic properties of PG through functionalization, offering insight into designing new materials for nanoelectronic applications.
dc.description.funderNational Research and Development Agency (ANID) through projects Fondecyt de Iniciacion en Investigacion
dc.fuente.origenWOS
dc.identifier.doi10.3390/nano14211751
dc.identifier.eissn2079-4991
dc.identifier.urihttps://doi.org/10.3390/nano14211751
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/89802
dc.identifier.wosidWOS:001351829300001
dc.issue.numero21
dc.language.isoen
dc.revistaNanomaterials
dc.rightsacceso restringido
dc.subjectpenta-graphene
dc.subjectdensity functional theory
dc.subjecthydrogenated
dc.subjectfluorinated
dc.subjectchlorinated
dc.subjectbandgap
dc.subjectelectronic structure
dc.titleTuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation
dc.typeartículo
dc.volumen14
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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