Asymmetric electron distribution induced intrinsically strong anisotropy of thermal transport in bulk CrOCl

Abstract

Anisotropic heat transfer offers promising solutions to the efficient heat dissipation in the realm of electronic device thermal management. However, the fundamental origin of the anisotropy of thermal transport remains mysterious. In this paper, by combining frequency domain thermoreflectance (FDTR) technique and first-principles-based multiscale simulations, we report the intrinsic anisotropy of thermal transport in bulk CrOCl, and further trace the origin of the anisotropy back to the fundamental electronic structures. The in-plane and cross-plane thermal conductivities ($\kappa$) at 300 K are found to be 21.6 and 2.18 Wm$^{-1}$K$^{-1}$, respectively, showcasing a strong $\kappa_\mathrm{in-plane}/\kappa_\mathrm{cross-plane}$ ratio of $\sim$10. Deep analysis of orbital-resolved electronic structures reveals that electrons are mainly distributed along the in-plane direction with limited interlayer distribution along the cross-plane direction, fundamentally leading to the intrinsic anisotropy of thermal transport in bulk CrOCl. The insight gained in this work sheds light on the design of advanced thermal functional materials.