Two-dimensional ferroelasticity and ferroelastic strain controllable anisotropic transport properties in CuTe monolayer

Abstract

Two-dimensional ferroelastic (2D-FE) materials where FE strain originates from the lattice deformation associated with spontaneous FE phase transition, hold great promise as miniaturized shape-memory devices. Moreover, the structural anisotropy within the low-symmetry 2D-FE materials can usually lead to intrinsic anisotropy in their electronic or transport properties as well. As a result, the strong coupling of FE strain with the anisotropic electronic structure or electric-/thermoelectric-transport will largely extend the functionality and device applications for 2D-FE materials. In the current work, after performing comprehensive first-principles calculations in combination with transport simulations based on the Boltzmann formalism, we identify the experimentally synthesizable CuTe monolayer as a new 2D-FE material whose anisotropic electric- and thermoelectric-transport properties can be effectively manipulated by FE strain. Typically, CuTe monolayers that can be potentially exfoliated from the synthesized van der Waals (vdW) layered CuTe bulk are predicted to exhibit the room temperature stable ferroelasticity and large axial FE strain (up to 18.4%) created by the in-plane orthorhombic lattice deformation. Owing to the planar orientation dependent metallic vs. nearly semiconducting electronic structure, highly anisotropic electric conductivity and thermopower coefficient can be obtained along the two planar principal axes of the CuTe monolayer. To simulate the more realistic experimental scenarios, coherent formation of FE domain walls and domain-wall motion assisted FE switching have also been evaluated in CuTe multi-domain configurations. Based on the transverse thermoelectric effect inherent in anisotropic CuTe monolayers, the schematic model for obtaining the FE strain controllable electric current within CuTe multi-domain configurations has been proposed, which can be verified experimentally.