Importance of quadratic dispersion in acoustic flexural phonons for thermal transport of two-dimensional materials

Solutions of the Peierls-Boltzmann transport equation using inputs from density functional theory calculations have been successful in predicting the thermal conductivity in a wide range of materials. In the case of two-dimensional (2D) materials, the accuracy of this method can depend highly on the shape of the dispersion curve for flexural phonon (ZA). As a universal feature, very recent theoretical studies have shown that the ZA branch of 2D materials is quadratic. However, many prior thermal conductivity studies and conclusions are based on a ZA branch with linear components. In this paper, we systematically study the impact of the long-wavelength dispersion of the ZA branch in graphene, silicene, and alpha-nitrophosphorene to highlight its role on thermal conductivity predictions kappa Our results show that the predicted. value, its convergence and anisotropy, as well as phonon lifetimes and mean free path can change substantially even with small linear to pure quadratic corrections to the shape of the long-wavelength ZA branch. Also, having a pure quadratic ZA dispersion can improve the convergence speed and reduce uncertainty in this computational framework when different exchange-correlation functionals are used in the density functional theory calculations. Our findings may provide a helpful guideline for more accurate and efficient thermal conductivity estimation in mono- and few-layer 2D materials.