ZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorKaduna State University-
Autor(es): dc.contributorAydin Adnan Menderes University-
Autor(es): dc.creatorLaranjeira, José A.S.-
Autor(es): dc.creatorAbdullahi, Yusuf Z.-
Autor(es): dc.creatorErsan, Fatih-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T20:05:53Z-
Data de disponibilização: dc.date.available2025-08-21T20:05:53Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-05-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.comptc.2024.114580-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/307032-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/307032-
Descrição: dc.descriptionThis study presents four novel inorganic structures based on the biphenylene network (BPN): planar BPN-ZnS (p-BPN-ZnS) and BPN-CdS (p-BPN-CdS) and buckled BPN-ZnS (b-BPN-ZnS) and BPN-CdS (b-BPN-CdS). Cohesive energy analyses reveal that structural buckling enhances stability, and a perturbation is necessary to obtain planar lattices. Phonon dispersion and ab initio molecular dynamics (AIMD) simulations demonstrated the dynamical and thermal stabilities. ZnS-based structures exhibited more pronounced charge accumulation and depletion than CdS. All evaluated structures are ultra-wideband gap semiconductors, with band gap energy values of 4.33, 5.34, 3.59, and 4.30 eV (at HSE06 level) for p-BPN-ZnS, b-BPN-ZnS, p-BPN-CdS, and b-BPN-CdS, respectively. p-BPN-ZnS demonstrated the highest Young modulus (Yx/Yy = 25.295/34.874 N/m), followed by p-BPN-CdS (Yx/Yy = 15.286/21.339 N/m). On the other hand, b-BPN-ZnS and b-BPN-CdS exhibit lower Young Modulus, Yx/Yy = 4.135/14.709 and 11.842/8.218 N/m, respectively. Notably, b-BPN-ZnS displayed a particular characteristic, a negative Poisson ratio (νx/νy = -0.008/-0.030), being an auxetic material. This report is expected to stimulate both theoretical and experimental researchers in the prediction and development of new inorganic materials based on the biphenylene network.-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionModeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP-
Descrição: dc.descriptionDepartment of Physics Faculty of Science Kaduna State University, PMB, Kaduna State-
Descrição: dc.descriptionDepartment of Physics Aydin Adnan Menderes University-
Descrição: dc.descriptionModeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP-
Descrição: dc.descriptionCNPq: 22/03959-6-
Descrição: dc.descriptionFAPESP: 22/16509-9-
Descrição: dc.descriptionCNPq: 307213/2021–8-
Idioma: dc.languageen-
Relação: dc.relationComputational and Theoretical Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAuxetic-
Palavras-chave: dc.subjectBiphenylene-
Palavras-chave: dc.subjectBPN-
Palavras-chave: dc.subjectCdS-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectZnS-
Título: dc.titleZnS and CdS counterparts of biphenylene lattice: A density functional theory prediction-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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