Characterization of thermal transport in low-dimensional boron nitride nanostructures

Abstract

Recent advances in the synthesis of hexagonal boron nitride (BN) based nanostructures, similar to graphene, graphene nanoribbons, and nanotubes, have attracted significant interest into characterization of these materials. While electronic and optical properties of BN based materials have been widely studied, the thermal transport has not been thoroughly investigated. In this paper, the thermal transport properties of these BN nanostructures are systematically studied using equilibrium molecular dynamics with a Tersoff type empirical interatomic potential which is reparameterized to represent experimental structure and phonon dispersion of 2D hexagonal BN. Our simulations show that BN nanostructures have considerably high thermal conductivities but are still quite lower than carbon based counterparts. Qualitatively, however, the thermal conductivity of carbon and BN nanoribbons display similar behavior with respect to the variation of width and edge structure (zigzag and armchair). Additionally, thermal conductivities of (10,10) and (10,0) nanotubes, both carbon and BN, are found to have very weak dependence on their chirality.

Asymmetric energy transport in defected boron nitride nanoribbons: Implications for thermal rectification

“…9,11 In this study, the Brenner-Tersoff parameters as developed by Albe and Moller 16 will be used as they have been successful in modeling the different hybridization-states of BN-an important requirement while modeling defected BNNR. Formally, the Brenner-Tersoff potential is given by…”

“…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. A key result was the fact that the thermal conductance of BNNRs decreased linearly with increasing size of the triangular vacancy; equally importantly, as pointed out by Yang et al, this opens up new avenues for manipulating the thermal properties of defected BNNR.…”

Super stretchable hexagonal boron nitride Kirigami

“…Tersoff-like potential parameters [44,45], obtained by fitting the obtained bond length and cohesive energy to experimental data, have also been used to simulate the thermal and mechanical behaviour of BN nanofillers and BNNSs [38,44,45,50]. It is worth noting that the effective use of the Tersoff potential in the fracture analysis of 2D h-BN sheets remains a subject of debate.…”

“…The Tersoff potential [32][33][34] was adopted for the interactions between the boron and nitrogen atoms, due to its success in previous studies of BN nanotubes and nanosheets [35][36][37][38]. Several sets of Tersoff or Tersoff-like potential parameters 4 have recently been developed for interactions between boron and nitrogen [39][40][41][42][43][44][45][46]. Sekkal et al [39] and Verma et al [40] obtained parameters to describe cubic BN and boron nitride nanotubes (BNNTs) respectively by small modifications of those for carbon.…”

The Buckling Behavior of Boron Nitride Nanotubes under Bending: An Atomistic Study

“…[25]. Force field parameters are taken from the work by Sevik, C., et al [26] for B-N interactions. While DFT (Density Functional Theory) calculations and MD (Molecular Dynamics) simulations are time-consuming, MDFEMs (Molecular Dynamic Finite Element Methods), sometime known as atomic-scale finite element methods or atomistic finite element methods, have been developed to analyze nanostructured materials in a computationally efficient way [27,28].…”