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

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

2010-03-25

arxiv.org/abs/1003.4816v1

Physics

Condensed Matter

Materials Science

11 pages, 2 figures

Scientific paper

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.

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