Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

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Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorFederal Institute of Maranhão-
Autor(es): dc.creatorMartins, Nicolas-
Autor(es): dc.creatorLaranjeira, J. A.S.-
Autor(es): dc.creatorde Azevedo, Sérgio-
Autor(es): dc.creatorSambrano, Julio-
Data de aceite: dc.date.accessioned2025-08-21T20:30:57Z-
Data de disponibilização: dc.date.available2025-08-21T20:30:57Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-04-23-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acsaelm.4c00245-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/309966-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/309966-
Descrição: dc.descriptionComputational simulations based on density functional theory (DFT) were carried out to show that biaxial strain (ϵ; −10% to +10%) engineering is a smart choice to modify the main properties of the two-dimensional inorganic graphenylene-like silicon carbide (IGP-SiC). It was demonstrated that the compressive deformation leads to a buckling effect on the IGP-SiC; however, the planar configuration remains along the tensile strain. The IGP-SiC under both compressive (ϵ = 0 to −10%) and tensile (ϵ = 0 to +10%) regimes is thermally stable at 700 K, as unveiled by ab initio molecular dynamics simulations. By assessing the Raman spectrum, the E2g modes are red-shifted with tensile strain, which is similar to the graphene’s tendency. Also, tensile deformation reduces the band gap energy from 3.22 eV (ϵ = 0%) to 2.48 eV (ϵ = +10%), leading the IGP-SiC to a visible-light spectrum. On the other hand, the compressive regime induces an opening of the band-gap energy to 4.05 eV (ϵ = −10%). Other remarkable results for strained IGP-SiC are the photocatalytic properties maintained at biaxial strain because the band edges meet the oxidation and reduction standard potentials, especially for strain regimes from +4% to +10%. Besides this, the IGP-SiC under strain application is a suitable alternative in photocatalytic degradation and water desalination due to its good performance in all pH environments.-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, Bauru-
Descrição: dc.descriptionFederal Institute of Maranhão, Maranhão-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, Bauru-
Formato: dc.format2700-2708-
Idioma: dc.languageen-
Relação: dc.relationACS Applied Electronic Materials-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subject2D materials-
Palavras-chave: dc.subjectbiphenylene-
Palavras-chave: dc.subjectgraphenylene-
Palavras-chave: dc.subjectphotocatalysis-
Palavras-chave: dc.subjectSiC-
Palavras-chave: dc.subjectstrain-
Título: dc.titleStrain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC-
Tipo de arquivo: dc.typelivro digital-
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