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

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We have calculated the lattice and electronic thermal conductivity of arsenic between 50 and 5000.28em0exK by using the first-principles Boltzmann transport equation. We find that the lattice thermal conductivity (κₚₕ) exhibits strong anisotropy: the calculated room-temperature κₚₕ is 18.6 and 5.84pt0exW0.16em0exm^-10.16em0exK^-1 along the binary and trigonal directions, respectively. The anisotropy of κₚₕ is mainly ascribed to the longitudinal acoustic phonon branch. κₚₕ in the binary direction is larger than those reported for most of the other elemental metals. The electronic thermal conductivity (κₑ) is almost isotropic, and almost independent of temperature above 1500.28em0exK, with a room-temperature value of ~264pt0exW0.16em0exm^-10.16em0exK^-1. κₑ dominates over κₚₕ in the binary direction above 2000.28em0exK. 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 κₚₕ. Despite a larger carrier concentration in As than in Bi or Sb, the phonon-electron interactions hardly affect κₚₕ 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.