Evidence of Dirac insulator properties in poly 1,5-dihydro-1,5-diazocine diazene

Abstract

Existence of heteroaromatic graphene analog is predicted based upon periodic first principles density functional theory calculations. The new material, poly 1,5-dihydro 1,5-diazocine diazene, is a monolayered aromatic (planar) cross-linked polymer with cohesion energy - 6.03 eV/atom. Calculations reveal its Dirac insulator properties with narrow (~ 0.057 eV) and nearly direct band gap in close vicinity of \Gamma-point of Brillouin Zone. The predicted Fermi velocity of charge carriers ranges from ~3.41x105 m/s to ~1.63x106 m/s; thus effective mass of those could be up to ~2260 times lower than free electron one. These make proposed material a good alternative to graphene.