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

The dataset contains the necessary information to reproduce the phonon-defect scattering rates and the phonon thermal conductivity of cubic boron arsenide (BAs) upon doping, via the almaBTE software.

Input files contain:

1) Interatomic force constants for the pristine BAs, required to extract the phonon band structure and the intrinsic scattering processes;

2) Unit cell POSCAR;

3) Interatomic force constants for the C, Ge and Si impurities, required to compute the phonon-defect scattering rates beyond the mass-only approximation.

Output files contain:

1) Phonon-defect scattering rates (mass-only approximation, bond-only approximation, total) for charged and neutral impurities;

2) Thermal conductivity at 300 K as function of the impurity concentration.