Topological insulators based on 2D shape-persistent organic ligand complexes

Abstract

Topological insulators (TIs) represent an exciting new class of materials with potential applications in spintronics and quantum computing. In this work, we present a theoretical study on a new family of two dimensional (2D) nanomaterials based on the coordination of shape persistent organic ligands (SPOLs) to heavy transition metal ions such as Pd²⁺ and Pt²⁺. These 2D structures may be readily fabricated and are expected to be stable under normal atmospheric conditions. From first principles calculations and tight-binding model simulations carried out to characterize the bulk band structures, edge states, spin Chern numbers, and the Z₂ topological invariants, we were able to identify candidates with non-trivial topological properties that may serve as topological insulators in real world applications.