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Using atomistic simulations we investigate the thermodynamical properties ofa single atomic layer of hexagonal boron nitride (h-BN). The thermal inducedripples, heat capacity, and thermal lattice expansion of large scale h-BNsheets are determined and compared to those found for graphene (GE) fortemperatures 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-BNsheet is a less stiff material as compared to graphene. The bending rigidity ofh-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 stiffnessbetween h-BN and GE results in unequal responses to external uniaxial and shearstress and different buckling transitions. In contrast to a GE sheet, thebuckling transition of a h-BN sheet depends strongly on the direction of theapplied compression. The molar heat capacity, thermal expansion coefficient andthe Gruneisen parameter are estimated to be 25.2 J\,mol$^{-1}$\,K$^{-1}$,7.2$\times10^{-6}$K$^{-1}$ and 0.89, respectively.

Thermomechanical properties of a single hexagonal boron nitride sheet