Topological insulator states in a honeycomb lattice of s-triazines

Two-dimensional (2D) graphitic carbon nitride materials have been drawing increasing attentions in energy conversion, environment protection and spintronic devices. Here, based on first-principles calculations, we demonstrate that the already-synthesized honeycomb lattice of s-triazines with a chemical formula of C6N6 (g-C6N6) has topologically nontrivial electronic states characterized by px,y-orbital band structures with a topological invariant of Z2 = 1, and stronger spin-orbital coupling (SOC) than both graphene and silicene. The band gaps opened in the px,y-orbital bands due to SOC are 5.50 meV (K points) and 8.27 eV (Γ point), respectively, implying that the quantum spin Hall effect (QSHE) could be achieved in this 2D graphitic carbon nitride material at a temperature lower than 95 K. This offers a viable approach for searching for 2D Topological Insulators (TIs) in metal-free organic materials.