Quantifying the lattice and electronic thermal conductivity of arsenic from first principles

We have calculated the lattice and electronic thermal conductivity of arsenic between 50 and 500 K by using the first-principles Boltzmann transport equation. We find that the lattice thermal conductivity (kappa(ph)) exhibits strong anisotropy: the calculated room-temperature Kph is 18.6 and 5.8 W m(-1) K-1 along the binary and trigonal directions, respectively. The anisotropy of kappa(ph) is mainly ascribed to the longitudinal acoustic phonon branch. Kph in the binary direction is larger than those reported for most of the other elemental metals. The electronic thermal conductivity (kappa(e)) is almost isotropic, and almost independent of temperature above 150 K, with a room-temperature value of similar to 26 W m(-1) K-1. Ke dominates over kappa(ph) in the binary direction above 200 K. Compared to the neighboring element Ge, As has comparable harmonic but much stronger anharmonic interatomic interactions. These strong anharmonic interactions in As are the dominant mechanism limiting kappa(ph). Despite a larger carrier concentration in As than in Bi or Sb, the phonon-electron interactions hardly affect kappa(ph) at room temperature. The calculated total thermal conductivity is in good agreement with the experimental values. Our work provides more insights into the thermal transport in elemental semimetals.