How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
Authors/Creators
- 1. LITEN, Grenoble, Grenoble, 38054, France
- 2. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge,MA 02138, USA
- 3. Department of Physics, Boston College, Chestnut Hill, MA 02467, USA
- 4. Department of Mechanical Engineering, Indian Institute of Science, Bangalore, India
- 5. Institute of Materials Chemistry, TU Wien,Vienna, A-1060, Austria
- 6. LITEN, CEA-Grenoble, Grenoble, 38054, France
Description
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.
Files
Data_BAs.zip
Files
(129.0 MB)
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