Abstract
Using molecular dynamics simulations, the thermal transport properties of boron nitride nanoribbons (BNNR) containing geometrically-asymmetric triangular nano-vacancies were investigated. By suitably interpreting the time-evolution of spatially decomposed heat-current autocorrelation function in terms of phonon propagation characteristics, we have demonstrated the possibility of observing defect induced direction-dependent thermal transport in BNNR. This was further confirmed by appropriate analysis of direction dependent thermal diffusivity estimations in BNNR.
Highlights
Recent advances in nano-fabrication methods have enabled the synthesis of novel, lowdimensional hexagonal boron nitride (h-BN) single layer sheets (SLBN), nanotubes (BNNT) and nanoribbons (BNNR).[1,2,3]
A similar peak appears at approximately 3 ps, though the magnitude of this peak is reduced as compared to the first peak, implying the role of anharmonicity-induced scattering of phonons that eventually leads to a finite life-time of phonons as evidenced by the gradual diminishing of the peaks and valleys in the heat current autocorrelation function (HCAF)
We have examined the effect of geometrically-asymmetric triangular defects on thermal transport in boron nitride nanoribbons (BNNR)
Summary
Recent advances in nano-fabrication methods have enabled the synthesis of novel, lowdimensional hexagonal boron nitride (h-BN) single layer sheets (SLBN), nanotubes (BNNT) and nanoribbons (BNNR).[1,2,3] These structures are isomorphic to their more famous carbon counterparts and capable of demonstrating remarkable structure-property relations, making them of immense technological importance.[4,5,6,7,8] While the electronic properties of nano-BN structures have been well characterized, it is only very recently that the phonon/thermal properties have been systematically investigated, primarily using computations as the probing tool This has led to identifying important size and orientation dependent thermal transport properties of SLBN, BNNT and BNNR.[9,10,11,12,13] Of particular interest is the work by Yang et al.,[13] who used non-equilibrium Green’s function methods to examine the phonon transport properties of armchair-edged BNNR (a-BNNR) and zig-zag BBNR (z-BNNR) that contained triangular vacancies, first observed by Jin et al.[14] in electron-irradiated SLBN. We employ molecular dynamics (MD) simulations to examine the interplay between defect-orientation and thermal-energy transport properties of BNNR
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