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The thermoelectric power investigation of the ?2-graphyne molecule device

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dc.citedby0
dc.contributor.authorNeshani S.en_US
dc.contributor.authorGolzan M.M.en_US
dc.contributor.authorAhmadi M.T.en_US
dc.contributor.authorid57226600800en_US
dc.contributor.authorid25633569400en_US
dc.contributor.authorid26039596800en_US
dc.date.accessioned2024-10-14T03:17:23Z
dc.date.available2024-10-14T03:17:23Z
dc.date.issued2023
dc.description.abstractGraphyne, is an interesting carbon nanostructure, with unique properties such as high carrier mobility, thermal stability, and electronic band characteristics shaped by sp and sp2 hybridizations. Due to its intrinsic porous nature, graphyne exhibits higher phonon scattering, and lower thermal conductance compared to graphene, making it an excellent nominee to be investigated as an organic nanoscale thermoelectric material. In this study, we delve into the thermoelectric power properties of the ?2-Graphyne structures using the modeling and simulated approaches. Our modeling studies focus on unit cell base vector variation at temperatures higher and lower than the Fermi temperature, additionally, the hopping energy variation is calculated in the same temperatures. We have employed the semi-classical Boltzmann transport equation to analyze these effects, considering the relaxation time factor, as a way of exploring the phonon scatterings, and the changing system behavior. It is concluded structural variation leads to a change in the scattering mechanisms. ATK Quantum Wise simulations on three groups of ?2-Graphyne structures are carried out. In the first two groups, the influence of the electrode length and the asymmetry are investigated, but for the last group, only the main region variation is considered. Generally, the number of the unit cells in the main region is changed from one group to the other. The density of states, the transmission spectrum, and electrical conductance values are calculated moreover, the effect of the temperature on thermoelectric power for all groups of devices is simulated. The figure of merit (Z) values at room temperature for all the structures is determined and the highest value of ZT is for the device with one unit cell and asymmetric electrodes are reported. � 2023 IOP Publishing Ltd.en_US
dc.description.natureFinalen_US
dc.identifier.ArtNo115967
dc.identifier.doi10.1088/1402-4896/acff4b
dc.identifier.issue11
dc.identifier.scopus2-s2.0-85183993621
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85183993621&doi=10.1088%2f1402-4896%2facff4b&partnerID=40&md5=ad5c55db4c13b427e9302f62642fc178
dc.identifier.urihttps://irepository.uniten.edu.my/handle/123456789/33890
dc.identifier.volume98
dc.publisherInstitute of Physicsen_US
dc.sourceScopus
dc.sourcetitlePhysica Scripta
dc.subjectmodeling
dc.subjectmolecular devices
dc.subjectsimulation
dc.subjectthermoelectric power
dc.subject?2-graphyne
dc.subjectBoltzmann equation
dc.subjectElectrodes
dc.subjectPhonon scattering
dc.subjectThermoelectric power
dc.subjectCarbon nano-structures
dc.subjectGraphyne
dc.subjectHigh carrier mobility
dc.subjectModeling
dc.subjectMolecular device
dc.subjectMolecule devices
dc.subjectProperty
dc.subjectSimulation
dc.subjectUnit cells
dc.subject?2-graphyne
dc.subjectPhonons
dc.titleThe thermoelectric power investigation of the ?2-graphyne molecule deviceen_US
dc.typeArticleen_US
dspace.entity.typePublication
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