In this study, the electronic band structures of hybrid graphene/nitrogene/graphene hetero-trilayers (Grap/N/Grap HTLs) are investigated by using the first-principles calculation. This calculation reveals that both the nitrogene and graphene in the Grap/N/Grap HTL can preserve their intrinsic electronic properties via van der Waals interactions, which are stronger than those between graphene and phosphorene, h-BN, etc. Owing to the stronger electronegativity of N atoms, the Dirac point of graphene moves beyond the Fermi level because the electrons deviate from the C atoms, resulting in a typical p-type junction in the HTL. The asymmetric quantum confinement effect causes the upward movement of the Dirac point of the C-1 layer and C-2 layer in Grap/N/Grap HTL to 48.6 meV and 97.5 meV, respectively, above the Fermi level. Further calculations demonstrate that the variation in the interlayer separation can modulate the band splitting at the graphene's Dirac point in the hybrid Grap/N/Grap HTLs. The study of two-dimensional ultrathin hybrid Grap/N/Grap nano compositions is expected to prove their conducive to the fabrication of electronic devices.

在这项研究中，通过第一性原理计算研究了杂化石墨烯/氮/石墨烯杂三层（Grap / N / Grap HTL）的电子能带结构。该计算表明，Grap / N / Grap HTL中的氮和石墨烯都可以通过范德华相互作用保留其固有的电子性能，这比石墨烯和磷，h-BN等之间的相互作用要强。在N原子中，石墨烯的狄拉克点移动到费米能级之上，因为电子偏离C原子，从而在HTL中形成典型的p型结。非对称量子限制效应导致Grap / N / Grap HTL中C-1层和C-2层的狄拉克点分别向上移动到费米能级以上的48.6 meV和97.5 meV。进一步的计算表明，夹层间距的变化可以调节杂化的Grap / N / Grap HTL中石墨烯的Dirac点处的能带分裂。二维超薄混合Grap / N / Grap纳米组合物的研究有望证明它们有利于电子器件的制造。