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arXiv · 1003.4816

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

R. Kevorkyants·V. Ligatchev·P. Wu
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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 Γ-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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R. Kevorkyants, V. Ligatchev, P. Wu. 2010-03-25. Evidence of Dirac insulator properties in poly 1,5-dihydro-1,5-diazocine diazene. https://arxiv.org/abs/1003.4816

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