Understanding phonon transport properties on Janus XSSe (X = Hf, Pb, Pt) monolayers via density functional theory

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Autor(es): dc.contributorJorge Basadre Grohmann National University-
Autor(es): dc.contributorFederal University of Pelotas-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorNational University of San Agustín de Arequipa-
Autor(es): dc.creatorRivera, Victor José Ramirez-
Autor(es): dc.creatorGonzalo, Fredy Mamani-
Autor(es): dc.creatorPiotrowski, Maurício Jeomar-
Autor(es): dc.creatorLaura, Gohnny Acero-
Autor(es): dc.creatorArenas, Jorge Sabino Ayala-
Autor(es): dc.creatorFlores, Efracio Mamani-
Data de aceite: dc.date.accessioned2025-08-21T15:28:54Z-
Data de disponibilização: dc.date.available2025-08-21T15:28:54Z-
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/10.1016/j.mtcomm.2024.110532-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/306957-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/306957-
Descrição: dc.descriptionJanus monolayers have emerged as promising candidates for thermoelectric applications due to their unique structural and electronic properties. This study investigates the phonon thermal transport of Janus XSSe (X = Hf, Pb, Pt) monolayers using density functional theory (DFT) and Boltzmann Transport Theory (BTT). Our calculations reveal exceptionally low lattice thermal conductivities of 0.80, 1.43, and 11.0 W/mK for HfSSe, PbSSe, and PtSSe, respectively, at 300 K. The transverse acoustic (TA) phonon mode dominates the thermal transport, contributing 42.49%, 46.37%, and 46.82% to the total lattice thermal conductivity in these materials. Significant anharmonicity, characterized by low phonon lifetimes and reduced group velocities, further suppresses the lattice thermal conductivity. Additionally, we report indirect bandgaps of 1.49 eV, 0.64 eV, and 2.25 eV for HfSSe, PbSSe, and PtSSe, respectively. These findings highlight the potential of Janus XSSe monolayers for thermoelectric applications and provide insights into their phonon transport mechanisms.-
Descrição: dc.descriptionDepartment of Physics Jorge Basadre Grohmann National University-
Descrição: dc.descriptionDepartment of Physics Federal University of Pelotas, Pelotas-
Descrição: dc.descriptionSão Paulo State University Júlio de Mesquita Filho-
Descrição: dc.descriptionDepartment of Physics National University of San Agustín de Arequipa-
Descrição: dc.descriptionSão Paulo State University Júlio de Mesquita Filho-
Idioma: dc.languageen-
Relação: dc.relationMaterials Today Communications-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectBTT-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectJanus monolayer-
Palavras-chave: dc.subjectPhonon transport-
Palavras-chave: dc.subjectThermoelectric material-
Título: dc.titleUnderstanding phonon transport properties on Janus XSSe (X = Hf, Pb, Pt) monolayers via density functional theory-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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