Abstract
Recent experiments demonstrate that boron arsenide (BAs) is a showcase material to study the role of higher-order four-phonon interactions in affecting heat conduction in semiconductors. Here we use first-principles calculations to identify a phenomenon in BAs and a related material - boron antimonide, that has never been predicted or experimentally observed for any other material: competing responses of three-phonon and four-phonon interactions to pressure rise cause a non-monotonic pressure dependence of thermal conductivity, κ, which first increases similar to most materials and then decreases. The resulting peak in κ shows a strong temperature dependence from rapid strengthening of four-phonon interactions relative to three-phonon processes with temperature. Our results reveal pressure as a knob to tune the interplay between the competing phonon scattering mechanisms in BAs and similar compounds, and provide clear experimental guidelines for observation in a readily accessible measurement regime.
Highlights
Recent experiments demonstrate that boron arsenide (BAs) is a showcase material to study the role of higher-order four-phonon interactions in affecting heat conduction in semiconductors
We show from first-principles calculations that opposing responses of three-phonon and four-phonon scattering strengths to hydrostatic pressure cause a non-monotonic pressure dependence of κ in BAs and a related material, boron antimonide (BSb)—a phenomenon that has never been predicted or observed experimentally for any other material
Our results show that the unusual microscopic features of phonons and their mutual interactions in BAs and similar compounds are responsible for the competition that results in the unique pressure and temperature dependencies of κ, and they shed light on the important role played by higherorder phonon processes in semiconductors and insulators
Summary
Recent experiments demonstrate that boron arsenide (BAs) is a showcase material to study the role of higher-order four-phonon interactions in affecting heat conduction in semiconductors. We show from first-principles calculations that opposing responses of three-phonon and four-phonon scattering strengths to hydrostatic pressure cause a non-monotonic pressure dependence of κ in BAs and a related material, boron antimonide (BSb)—a phenomenon that has never been predicted or observed experimentally for any other material We show that these opposing responses first increase and decrease κ with increasing pressure, and the resulting κ-peak position shows striking dependencies on temperature from rapid strengthening of four-phonon processes. Our results show that the unusual microscopic features of phonons and their mutual interactions in BAs and similar compounds are responsible for the competition that results in the unique pressure and temperature dependencies of κ, and they shed light on the important role played by higherorder phonon processes in semiconductors and insulators
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