Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations.

Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed, and its reliable stability has been previously predicted. Irida-G is a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we investigated the thermal transport properties of Irida-G using classical reactive molecular dynamics simulations. The findings indicate that Irida-G has an intrinsic thermal conductivity of approximately 215 W mK-1 at room temperature, significantly lower than that of pristine graphene. This decrease is due to characteristic phonon scattering within Irida-G's porous structure. Additionally, the phonon group velocities and vibrational density of states for Irida-G were analyzed, revealing reduced average phonon group velocities compared to graphene. The thermal conductivity of Irida-G is isotropic and shows significant size effects, transitioning from ballistic to diffusive heat transport regimes as the system length increases. These results suggest that while Irida-G has lower thermal conductivity than graphene, it still holds potential for specific thermal management applications, sharing characteristics with other two-dimensional materials.

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene.

We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable during ab initio molecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of merit ZT of NHG by up to 55%. Our results indicate that boron-doped NHG monolayers may find application in solar cells and thermoelectric devices.

Thermal Conductivity of Graphene-hBN Superlattice Ribbons.

Superlattices are ideal model systems for the realization and understanding of coherent (wave-like) and incoherent (particle-like) phonon thermal transport. Single layer heterostructures of graphene and hexagonal boron nitride have been produced recently with sharp edges and controlled domain sizes. In this study we employ nonequilibrium molecular dynamics simulations to investigate the thermal conductivity of superlattice nanoribbons with equal-sized domains of graphene and hexagonal boron nitride. We analyze the dependence of the conductivity with the domain sizes, and with the total length of the ribbons. We determine that the thermal conductivity reaches a minimum value of 89 W m-1K-1 for ribbons with a superlattice period of 3.43 nm. The effective phonon mean free path is also determined and shows a minimum value of 32 nm for the same superlattice period. Our results also reveal that a crossover from coherent to incoherent phonon transport is present at room temperature for BNC nanoribbons, as the superlattice period becomes comparable to the phonon coherence length. Analyzing phonon populations relative to the smallest superlattice period, we attribute the minimum thermal conductivity to a reduction in the population of flexural phonons when the superlattice period equals 3.43 nm. The ability to manipulate thermal conductivity using superlattice-based two-dimensional materials, such as graphene-hBN nanoribbons, opens up opportunities for application in future nanostructured thermoelectric devices.