Thermomechanical properties of a single hexagonal boron nitride sheet

Abstract

Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are determined and compared to those found for graphene (GE) for temperatures up to 1000 K. By analyzing the mean square height fluctuations $<h^2>$ and the height-height correlation function $H(q)$ we found that the h-BN sheet is a less stiff material as compared to graphene. The bending rigidity of h-BN: i) is about 16% smaller than the one of GE at room temperature (300 K), and ii) increases with temperature as in GE. The difference in stiffness between h-BN and GE results in unequal responses to external uniaxial and shear stress and different buckling transitions. In contrast to a GE sheet, the buckling transition of a h-BN sheet depends strongly on the direction of the applied compression. The molar heat capacity, thermal expansion coefficient and the Gruneisen parameter are estimated to be 25.2 J\,mol${}^{-1}$\,K${}^{-1}$, 7.2$\times 10^{-6}$K${}^{-1}$ and 0.89, respectively.

References in corpus (8)

• The structure of suspended graphene sheets
• Uniaxial Strain in Graphene by Raman Spectroscopy: G peak splitting, Gruneisen Parameters and Sample Orientation
• Atomically thin boron nitride: a tunnelling barrier for graphene devices
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• Finite temperature lattice properties of graphene beyond the quasiharmonic approximation
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