First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?

We have calculated the thermal conductivities (kappa) of cubic III-V boron compounds using a predictive first principles approach. Boron arsenide is found to have a remarkable room temperature kappa over 2000 W m(-1) K-1; this is comparable to those in diamond and graphite, which are the highest bulk values known. We trace this behavior in boron arsenide to an interplay of certain basic vibrational properties that lie outside of the conventional guidelines in searching for high kappa materials, and to relatively weak phonon-isotope scattering. We also find that cubic boron nitride and boron antimonide will have high kappa with isotopic purification. This work provides new insight into the nature of thermal transport at a quantitative level and predicts a new ultrahigh kappa material of potential interest for passive cooling applications.