Phonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations

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dc.article.number315
dc.catalogadorjwg
dc.contributor.authorContreras R.
dc.contributor.authorMorales-Ferreiro J.O.
dc.contributor.authorCelentano Diego Javier
dc.contributor.authorLuo T.
dc.contributor.authorLiu Z.
dc.date.accessioned2024-05-30T14:21:04Z
dc.date.available2024-05-30T14:21:04Z
dc.date.issued2023
dc.description.abstractNiobium diselenide (NbSe2) is a layered transition metal dichalcogenide material which possesses unique electrical and superconducting properties for future nanodevices. While the superconducting, electrical, and bulk thermal transport properties of NbSe2 have been widely studied, the in-plane thermal transport property of NbSe2, which is important for potential thermoelectric applications, has not been thoroughly investigated. In this report, we study the lattice in-plane thermal transport of 2D NbSe2 by solving the phonon Boltzmann transport equation with the help of the first principles calculation. The thermal conductivity obtained at room temperature is 12.3 W/mK. A detailed analysis shows that the transverse acoustic phonon dominates the lattice thermal transport, and an anomalously small portion of electron contribution to the total thermal conductivity is observed for this metallic phase. The results agree well with experimental measurements and provide detailed mode-by-mode thermal conductivity contribution from different phonon modes. This study can provide useful information for integrating NbSe2 in nanodevices where both electrical and thermal properties are critical, showing great potential for integrating monolayer NbSe2 to thermoelectric devices.
dc.description.funderChilean Council for Research and Development ANID
dc.description.funderEducation Department of Hunan Province
dc.description.funderFondecyt
dc.description.funderFundamental Research Funds for the Central Universities
dc.identifier.doi10.3390/nano13020315
dc.identifier.eissn20794991
dc.identifier.issn20794991
dc.identifier.scopusidSCOPUS_ID:85146759025
dc.identifier.urihttp://www.mdpi.com/journal/nanomaterials
dc.identifier.urihttps://doi.org/10.3390/nano13020315
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/85986
dc.information.autorucEscuela de Ingeniería; Celentano Diego Javier; S/I; 1005007
dc.issue.numero2
dc.language.isoen
dc.nota.accesocontenido completo
dc.publisherMDPI
dc.relation.ispartofNanomaterials
dc.revistaNanomaterials
dc.rightsacceso abierto
dc.subjectBoltzmann transport equation
dc.subjectfirst-principles simulation
dc.subjectniobium diselenide
dc.subjectthermal conductivity
dc.subjectthermoelectric
dc.subject.ddc500
dc.subject.deweyCienciases_ES
dc.subject.ods07 Affordable and clean energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titlePhonon Dominated Thermal Transport in Metallic Niobium Diselenide from First Principles Calculations
dc.typeartículo
dc.volumen13
sipa.codpersvinculados1005007
sipa.trazabilidadORCID;2024-05-27
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