How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study

<p>The dataset contains the necessary information&nbsp;to reproduce the phonon-defect scattering rates and the phonon thermal conductivity of cubic boron arsenide (BAs) upon doping, via the almaBTE software.</p> <p>Input files contain:</p> <p>1) Interatomic force constants for the pristine BAs, required to extract the phonon band structure and the intrinsic scattering processes;</p> <p>2) Unit cell POSCAR;</p> <p>3) Interatomic force constants for the C, Ge and Si impurities, required to compute the phonon-defect scattering rates beyond the mass-only approximation.</p> <p>Output files contain:</p> <p>1) Phonon-defect scattering rates (mass-only approximation, bond-only approximation, total) for charged and neutral impurities;</p> <p>2) Thermal conductivity at 300 K as function of the impurity concentration.</p> <p>&nbsp;</p>