First-Principles Study on the Electronic Structure and Topological Properties of Heavy-Element-Decorated α-Graphdiyne

Graphdiyne is a two-dimensional allotrope of carbon whose electronic structure resembles that of graphene. The atomic structure of graphdiyne offers a lot of possibilities for engineering its electronic structure through various kinds of functionalization. In this talk, we study the electronic structure and topological properties of heavy-element-decorated α-graphdiyne using first-principles density functional theory calculations. We obtain stable atomic structures with heavy elements adatoms while preserving the hexagonal crystal symmetry of the pristine graphdiyne and analyze the electronic structure of the system focusing on effects of the spin-orbit coupling. Then, we characterize the topologically nontrivial phase of bulk, and the robust edge states confirm this analysis. Our results suggest that heavy-element-decorated graphdiyne can offer an excellent platform for realizing topologically nontrivial phases in two dimensions.