Symmetry-breaking strain drives significant reduction in lattice thermal conductivity: A case study of boron arsenide

Abstract

Recent research has revealed that cubic boron arsenide (BAs) exhibits a non-monotonic pressure dependence of lattice thermal conductivity ($\kappa_{\rm L}$) under isotropic strain. Here, through rigorous first-principles calculations, we unveil that uniaxial tensile strain induces a monotonic reduction in the $\kappa_{\rm L}$ of BAs -- a striking contrast to the isotropic scenario. The results show that applying uniaxial (100) strain leads to the lifting of phonon band degeneracy, accompanied by an overall softening of the phonon spectrum. These modifications significantly increase phonon-phonon scattering channels by facilitating the fulfillment of selection rules, resulting in a concurrent increase in both three- and four-phonon scattering rates. Consequently, $\kappa_{\rm L}$ exhibits a dramatic suppression of nearly 80\% under large tension at room temperature. Meanwhile, we unexpectedly observe that the uniaxial strain suppresses $\kappa_{\rm L}$ much more strongly in the direction perpendicular to the strain than along the stretching direction. This work establishes the fundamental understanding of the thermal conductivity behavior of BAs under uniaxial strain and opens a promising avenue for manipulating solid-state heat transport by tuning crystal symmetry.