Highly anisotropic two-dimensional metal in monolayer MoOCl$_2$

Abstract

Anisotropy is a general feature in materials. Strong anisotropy could lead to interesting physical properties and useful applications. Here, based on first-principles calculations and theoretical analysis, we predict a stable two-dimensional (2D) material-the monolayer MoOCl2, and show that it possesses intriguing properties related to its high anisotropy. Monolayer MoOCl2 can be readily exfoliated from the van der Waals layered bulk, which has already been synthesized. We show that a high in-plane anisotropy manifests in the structural, phononic, mechanical, electronic, and optical properties of monolayer MoOCl2. The material is a metal with highly anisotropic Fermi surfaces, giving rise to open orbits at the Fermi level, which can be probed in magneto-transport. Remarkably, the combination of high anisotropy and metallic character makes monolayer MoOCl2 an almost ideal hyperbolic material. It has two very wide hyperbolic frequency windows from 0.41 eV (99 THz) to 2.90 eV (701 THz), and from 3.63 eV (878 THz) to 5.54 eV (1340 THz). The former window has a large overlap with the visible spectrum, and the dissipation for most part of this window is very small. The window can be further tuned by the applied strain, such that at a chosen frequency, a transition between elliptic and hyperbolic character can be induced by strain. Our work discovers a highly anisotropic 2D metal with extraordinary properties, which holds great potential for electronic and optical applications.