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

TL;DR

This study predicts a new heteroaromatic material with Dirac insulator properties, narrow band gap, and high Fermi velocity, potentially serving as an alternative to graphene for electronic applications.

Contribution

First principles calculations predict a novel heteroaromatic polymer with Dirac insulator properties and potential as a graphene alternative.

Findings

Narrow (~0.057 eV) direct band gap near the GammaD7 point.

Fermi velocity ranges from ~3.41x10^5 to ~1.63x10^6 m/s.

Effective mass of charge carriers could be up to ~2260 times lower than free electrons.

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.