Fava, M and Protik, NH and Li, C and Ravichandran, NK and Carrete, J and van Roekeghem, A and Madsen, GKH and Mingo, N and Broido, D (2021) How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study. In: npj Computational Materials, 7 (1).
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Abstract
The promise enabled by boron arsenideâ��s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV impurities in BAs as a function of concentration and charge state. We unveil a general trend, where neutral impurities scatter phonons more strongly than the charged ones. CB and GeAs impurities show by far the weakest phonon scattering and retain BAs κ values of over ~1000 Wâ� Kâ��1â� mâ��1 even at high densities. Both Si and Ge achieve large hole concentrations while maintaining high κ. Furthermore, going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity. This informs design considerations on the doping of BAs, and it also suggests a direct way to determine the onset of compensation doping in experimental samples. © 2021, The Author(s).
| Item Type: | Journal Article |
|---|---|
| Publication: | npj Computational Materials |
| Publisher: | Nature Research |
| Additional Information: | The copyright for this article belongs to Authors |
| Keywords: | Arsenic compounds; Boron; Calculations; Germanium compounds; III-V semiconductors; Phonons, Design considerations; Fermi level pinning; First-principles calculation; First-principles study; General trends; High thermal conductivity; Neutral impurities; Ultrahigh-thermal-conductivity, Thermal conductivity |
| Department/Centre: | Division of Mechanical Sciences > Mechanical Engineering |
| Date Deposited: | 12 Aug 2021 06:12 |
| Last Modified: | 12 Aug 2021 06:12 |
| URI: | http://eprints.iisc.ac.in/id/eprint/69084 |
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