Cubic
boron arsenide (BAs) is a promising compound semiconductor
for thermal management applications due to its high thermal conductivity,
exceeding 1000 W m–1 K–1 at room
temperature in high-quality samples. However, the as-grown BAs crystals
usually exhibit large variations in thermal and electronic transport
properties. The origin of these large variations has thus far been
inconclusive. Here, we investigate the effects of impurities on the
thermal and electrical properties of BAs. Time-of-flight secondary
ion mass spectrometry and electron probe microanalysis measurements
reveal the presence of several impurities in BAs, including Si, C,
O, H, Te, Na, and I. Some of these impurities, especially Si, C, and
H, could serve as shallow acceptors, leading to the p-type conducting
behavior commonly measured in BAs. The thermal conductivity and hole
mobility are reduced more in the samples with higher impurity concentrations
due to the enhanced impurity scattering of phonons and holes, respectively.
First-principles calculations are used to determine the thermal conductivity
reduction induced by different impurities. The calculated results
confirm the experimental trends. The substitution of O for As leads
to a large bond distortion resulting from the breaking of the T
d
symmetry, which yields unusually
strong phonon scattering with a correspondingly large reduction in
thermal conductivity. Our results offer useful insights into the impurity-sensitive
transport properties of BAs.