Mechanical strain induced topological phase changes of few layer ZrTe${}_5$

Understanding the topological aspects of the band structure of solids has fundamentally changed our appreciation of their properties. The layered, van der Waals transition-metal pentatelluride ZrTe${}_5$ has proven on numerous occasions to be an excellent candidate for the study of controllable topological phase transitions. Here, we investigate the topological phase diagrams of monolayer and bilayer forms of ZrTe${}_5$, under mechanical deformations using $\mathit{\text{ab}}\mathit{\text{initio}}$ techniques. We find that mechanical deformation can close the monolayer’s topological gap, while the bilayer exhibits richer phase diagram, including both topological insulating, trivial metallic and insulating phases. The bilayer is predicted to be on the topological phase boundary. We also address the preparation of monolayers, using \emph{ab initio} simulations and experimental scanning tunneling microscopy measurements. We confirm that while monolayer ZrTe${}_5$ is difficult to exfoliate without compromising its crystalline structure, bilayers offer a more stable alternative, revealing the complexities and limitations of using gold substrates for monolayer exfoliation.