聚1，5-二氢-1，5-二氮杂环辛二烯中Dirac绝缘体性质的证据
Evidence of Dirac insulator properties in poly 1,5-dihydro-1,5-diazocine diazene
摘要：
基于周期性第一性原理密度泛函理论计算预测了芳香杂环石墨烯类似物的存在。这种新材料聚1，5-二氢1，5-重氮辛二烯是一种单层芳香族（平面）交联聚合物，内聚能为6.03 eV/atom。计算结果表明，在布里渊区的Γ-点附近，它具有窄的（~ 0.057 eV）近直带隙的狄拉克绝缘体性质。预测的载流子的费米速度范围从~ 3.41 × 105 m/s到~ 1.63 × 106 m/s，因此这些载流子的有效质量可能比自由电子的有效质量低~2260倍。这些使得所提出的材料成为石墨烯的良好替代品。
英文摘要：
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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