A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study

Abstract

Manipulating the thermal conductivity of nanomaterials is an efficacious approach to fabricate tailor-made nanodevices for thermoelectric applications. To this end, superlattice nanostructures can be used to achieve minimal thermal conductivity for the employed nanomaterials. Two-dimensional biphenylene is a recently-synthesized sp2-hybridized allotrope of carbon atoms that can be employed in superlattice nanonstructures and therefore further investigation in this context is due. In this study, we first determined the thermal conductivity of biphenylene at 142.8 W.m-1.K-1 which is significantly lower than that of graphene. As a second step, we studied the effect of the superlattice period ( ) on thermal conductivities of the employed graphene/biphenylene superlattice nanoribbons, using the molecular dynamics simulation. We calculated a minimum thermal conductivity of 105.5 W.m-1k-1 at = 5 nm which indicates an achieved thermal conductivity reduction of approximately 97% and 26% when compared to pristine graphene and biphenylene, respectively. This superlattice period denotes the phonon coherent length at which the wave-like behavior of phonons starts prevailing over the particlelike behavior. Finally, the effects of temperature and temperature gradient on the thermal conductivity of superlattice were also investigated.

A Theoretical Investigation on the Physical Properties of Zirconium Trichalcogenides, ZrS3, ZrSe3 and ZrTe3 Monolayers

“…Uniaxial stress-strain responses of the ZrX3 monolayers along the x and y directions are illustrated in Figure 6. In these results, real volumes of the deformed lattices were considered in the conversion of the stress values to the standard GPa unit [34][35][36]. The real area of the deformed Finally, we examined the mechanical responses by performing uniaxial tensile simulations along the x and y directions, as distinguished in Figure 1.…”

Influence of point defects and multiscale pores on the different phonon transport regimes

“…Phonons can behave like particles or waves depending on circumstances 16 . In the past decades, many efforts have been made to establish the theory of phonon scattering with imperfections based on the particle-like (incoherent) or wave-like (coherent) characteristics of phonons [17][18][19][20][21][22][23][24][25] . By analogy with the electromagnetic wave 6,26 , particle-based phonon radiative transport equation has been proposed 21 .…”

Possible Superconductivity in Biphenylene

“…[17] Furthermore, it can be applied in superlattice nanostructures to achieve lower thermal conductivity for nanodevices. [18,19] In addition to the fascinating properties mentioned above, the superconducting properties of biphenylene must be explored. To gain a better understanding of its lattice structure, an alternative perspective should be taken.…”