High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUDELAR-
Autor(es): dc.creatorLaranjeira, José A. S.-
Autor(es): dc.creatorMartins, Nicolas-
Autor(es): dc.creatorDenis, Pablo A.-
Autor(es): dc.creatorSambrano, Julio-
Data de aceite: dc.date.accessioned2025-08-21T19:18:18Z-
Data de disponibilização: dc.date.available2025-08-21T19:18:18Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2025-01-21-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acsphyschemau.4c00068-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/309062-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/309062-
Descrição: dc.descriptionThis study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations, which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4, satisfying Born-Huang criteria. Notably, p-CGeP4 has significant direct (e31 = −11.27 and e36 = −5.34 × 10-10 C/m) and converse (d31 = −18.52 and d36 = −13.18 pm/V) piezoelectric coefficients, surpassing other pentagon-based structures. Under tensile strain, the band gap energy increases to 3.31 eV at 4% strain, then decreases smoothly to 1.97 eV at maximum stretching, representing an ∼38% variation. Under compressive strain, the band gap decreases almost linearly to 2.65 eV at −8% strain and then drops sharply to 0.97 eV, an ∼69% variation. Strongly basic conditions result in a promising band alignment for the new p-CGeP4 monolayer. This suggests potential photocatalytic behavior across all tensile strain regimes and significant compression levels (ϵ = 0% to −8%). This study highlights the potential of p-CGeP4 for groundbreaking applications in nanoelectronic devices and materials engineering.-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University (UNESP) School of Sciences-
Descrição: dc.descriptionComputational Nanotechnology DETEMA Facultad de Química UDELAR, CC 1157-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University (UNESP) School of Sciences-
Formato: dc.format62-71-
Idioma: dc.languageen-
Relação: dc.relationACS Physical Chemistry Au-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subject2D material-
Palavras-chave: dc.subjectCGeP4-
Palavras-chave: dc.subjectgraphene-
Palavras-chave: dc.subjectpenta-graphene-
Palavras-chave: dc.subjectpiezoelectricity-
Título: dc.titleHigh Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.