Electronic properties of tetragraphene nanoribbons

Tetragraphene is a theoretically predicted quasi-2D carbon allotrope featuring a combination of square and hexagonal rings. This material is semiconducting and presents highly anisotropic electronic properties. Motivated by the fact that quasi-1D nanocarbon systems can present properties remarkably different from their 2D counterparts, we propose to study tetragraphene-based nanoribbons and investigate their stability and their electronic and magnetic properties using quantum-based computational methods. We show how the electronic structure of these tetragraphene nanoribbons (TGNRs) depends on chirality, width, and the details of edge reconstruction. We predict the existence of different hybridization states at the edges of these systems, thus demonstrating a set of versatile electronic behaviors. In particular, edge hybridization is found to induce band gap modulation, as well as the emergence of magnetic edge states. Our results suggest that TGNRs can be prototypes for future applications in nanoelectronics.