Novel Janus gamma-Pb2XY monolayers with high thermoelectric performance X=S, Se and Y=Se, Te X≠Y

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Autor(es): dc.contributorJorge Basadre Grohmann National University-
Autor(es): dc.contributorFederal University of Pelotas-
Autor(es): dc.contributorThe University of Tokyo-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorMamani Flores, Efracio-
Autor(es): dc.creatorRamirez Rivera, Victor José-
Autor(es): dc.creatorMamani Gonzalo, Fredy-
Autor(es): dc.creatorOrdonez-Miranda, Jose-
Autor(es): dc.creatorSambrano, Julio R.-
Autor(es): dc.creatorLucio Moreira, Mario-
Autor(es): dc.creatorPiotrowski, Maurício Jeomar-
Data de aceite: dc.date.accessioned2025-08-21T20:19:10Z-
Data de disponibilização: dc.date.available2025-08-21T20:19:10Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-11-30-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1038/s41598-024-67039-0-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/308136-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/308136-
Descrição: dc.descriptionThe quest for efficient thermoelectric materials has intensified with the advent of novel Janus monolayers exhibiting exceptional thermoelectric parameters. In this work, we comprehensively investigate the structural, electronic, transport, phonon, and thermoelectric properties of novel Janus γ-Pb2XY (X=S, Se; Y=Se, Te; X≠Y) monolayers using density functional theory combined with the Boltzmann transport equation. Our findings unveil the energetic, dynamic, thermal, and mechanical stability of these monolayers, along with their remarkable thermoelectric performance. Remarkably, the p-type γ-Pb2SeTe monolayer exhibits an outstanding figure of merit (ZT) of 6.88 at 800 K, attributed to its intrinsically low lattice thermal conductivity of 0.162 Wm-1K-1 arising from strong phonon scattering, low group velocity, low phonon relaxation time, and a high Grüneisen parameter. Furthermore, these monolayers demonstrate high Seebeck coefficients and electrical conductivities, making them promising for efficient charge transport and thermoelectric energy conversion. Our results highlight the immense potential of Janus γ-Pb2XY monolayers as promising candidates for high-temperature thermoelectric applications and open up exciting avenues for further exploration of these novel two-dimensional materials in energy-related technologies.-
Descrição: dc.descriptionDepartment of Physics Jorge Basadre Grohmann National University-
Descrição: dc.descriptionDepartment of Physics Federal University of Pelotas, Rio Grande do Sul-
Descrição: dc.descriptionLIMMS CNRS-IIS IRL 2820 The University of Tokyo-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, Bauru-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, Bauru-
Idioma: dc.languageen-
Relação: dc.relationScientific Reports-
???dc.source???: dc.sourceScopus-
Título: dc.titleNovel Janus gamma-Pb2XY monolayers with high thermoelectric performance X=S, Se and Y=Se, Te X≠Y-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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