One- and two-dimensional penta-graphene-like structures

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorFederal Institute of Maranhão-
Autor(es): dc.contributorFederal University of Rio Grande do Norte-
Autor(es): dc.creatorLaranjeira, José A.S.-
Autor(es): dc.creatorMartins, Nicolas F.-
Autor(es): dc.creatorAzevedo, Sergio A.-
Autor(es): dc.creatorFabris, Guilherme S.L.-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T20:42:51Z-
Data de disponibilização: dc.date.available2025-08-21T20:42:51Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-06-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.mtcomm.2023.106090-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/247303-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/247303-
Descrição: dc.descriptionThe discovery of graphene led to the emergence of a two-dimensional (2D) world and the investigation of numerous 2D carbon allotropes through computational simulation methods. Among these, penta-graphene (PG) has received significant attention and has served as the basis for several new 2D inorganic structures. In this context, this study aimed to investigate one- and two-dimensional PG-like structures (P-XC2 where X = C, Si or Ge) and their electronic, structural, dielectric, piezoelectric and catalytic properties via density functional theory simulations. The results showed that P-XC2 systems have an indirect band gap energy ranging from 2.65 to 3.55 eV. Furthermore, P-GeC2 exhibits the highest dielectric and piezoelectric constants values, followed by P-SiC2 and P-GeC2, while penta-graphene has higher elastic constants compared to P-SiC2 and P-GeC2. Notably, armchair and zigzag nanotubes exhibit elastic constants closer to those observed for the respective 2D structure, with penta-graphene showing the biggest differences. Additionally, smaller nanotubes exhibit the largest dielectric constant, which is larger than the respective monolayers. Finally, the band alignment indicates that P-XC2 and their respective nanotubes could favor hydrogen production through water splitting.-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, SP-
Descrição: dc.descriptionFederal Institute of Maranhão, Barra do Corda, MA-
Descrição: dc.descriptionPostgraduate Program in Science and Engineering of Materials Federal University of Rio Grande do Norte, RN-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, SP-
Idioma: dc.languageen-
Relação: dc.relationMaterials Today Communications-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectMonolayer-
Palavras-chave: dc.subjectNanotubes-
Palavras-chave: dc.subjectPenta-GeC2-
Palavras-chave: dc.subjectPenta-graphene-
Palavras-chave: dc.subjectPenta-SiC2-
Título: dc.titleOne- and two-dimensional penta-graphene-like structures-
Tipo de arquivo: dc.typelivro digital-
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